 vasp.5.4.1 05Feb16 (build Feb 20 2018 13:12:38) gamma-only                     
  
 executed on        LinuxIFC_ompi date 2018.09.29  23:33:01
 running on   72 total cores
 distrk:  each k-point on   72 cores,    1 groups
 distr:  one band on NCORES_PER_BAND=  12 cores,    6 groups


--------------------------------------------------------------------------------------------------------


 INCAR:
 POTCAR:    PAW_PBE Ni 02Aug2007                  
 POTCAR:    PAW_PBE H 15Jun2001                   
 POTCAR:    PAW_PBE C 08Apr2002                   
 POTCAR:    PAW_PBE O 08Apr2002                   
 POTCAR:    PAW_PBE Ni 02Aug2007                  
   VRHFIN =Ni:                                                                  
   LEXCH  = PE                                                                  
   EATOM  =  1077.6739 eV,   79.2068 Ry                                         
                                                                                
   TITEL  = PAW_PBE Ni 02Aug2007                                                
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    2.000    partial core radius                                     
   POMASS =   58.690; ZVAL   =   10.000    mass and valenz                      
   RCORE  =    2.300    outmost cutoff radius                                   
   RWIGS  =    2.430; RWIGS  =    1.286    wigner-seitz radius (au A)           
   ENMAX  =  269.532; ENMIN  =  202.149 eV                                      
   RCLOC  =    1.201    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  544.565                                                            
   DEXC   =    0.000                                                            
   RMAX   =    2.357    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    2.390    radius for radial grids                                 
   RDEPT  =    1.838    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    9 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50     -8206.4253   2.0000                                         
     2  0  0.50      -976.1748   2.0000                                         
     2  1  1.50      -839.0571   6.0000                                         
     3  0  0.50      -105.9991   2.0000                                         
     3  1  1.50       -66.4603   6.0000                                         
     3  2  2.50        -4.6458   9.0000                                         
     4  0  0.50        -4.4926   1.0000                                         
     4  1  1.50        -4.0817   0.0000                                         
     4  3  2.50        -1.3606   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     2     -4.6457903     23  2.300                                             
     2     -6.0063729     23  2.300                                             
     0     -4.4925590     23  2.300                                             
     0      5.0102601     23  2.300                                             
     1     -2.7211652     23  2.300                                             
     1     16.5183231     23  2.300                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           2  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           6
   number of lm-projection operators is LMMAX =          18
 
 POTCAR:    PAW_PBE H 15Jun2001                   
   VRHFIN =H: ultrasoft test                                                    
   LEXCH  = PE                                                                  
   EATOM  =    12.4884 eV,    0.9179 Ry                                         
                                                                                
   TITEL  = PAW_PBE H 15Jun2001                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        0    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    0.000    partial core radius                                     
   POMASS =    1.000; ZVAL   =    1.000    mass and valenz                      
   RCORE  =    1.100    outmost cutoff radius                                   
   RWIGS  =    0.700; RWIGS  =    0.370    wigner-seitz radius (au A)           
   ENMAX  =  250.000; ENMIN  =  200.000 eV                                      
   RCLOC  =    0.701    cutoff for local pot                                    
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  400.000                                                            
   RMAX   =    1.123    core radius for proj-oper                               
   RAUG   =    1.200    factor for augmentation sphere                          
   RDEP   =    1.112    radius for radial grids                                 
   RDEPT  =    0.926    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    2 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50        -6.4927   1.0000                                         
     2  1  0.50        -3.4015   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0     -6.4927494     23  1.100                                             
     0      6.8029130     23  1.100                                             
     1     -4.0817478     23  1.100                                             
  local pseudopotential read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           3
   number of lm-projection operators is LMMAX =           5
 
 POTCAR:    PAW_PBE C 08Apr2002                   
   VRHFIN =C: s2p2                                                              
   LEXCH  = PE                                                                  
   EATOM  =   147.1560 eV,   10.8157 Ry                                         
                                                                                
   TITEL  = PAW_PBE C 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   12.011; ZVAL   =    4.000    mass and valenz                      
   RCORE  =    1.500    outmost cutoff radius                                   
   RWIGS  =    1.630; RWIGS  =    0.863    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  644.873                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.529    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.501    radius for radial grids                                 
   RDEPT  =    1.300    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -273.3789   2.0000                                         
     2  0  0.50       -13.7508   2.0000                                         
     2  1  0.50        -5.2854   2.0000                                         
     3  2  1.50        -5.4423   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -13.7508458     23  1.200                                             
     0     -8.2022199     23  1.200                                             
     1     -5.2854383     23  1.500                                             
     1     34.0145650     23  1.500                                             
     2     -5.4423304      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 
 POTCAR:    PAW_PBE O 08Apr2002                   
   VRHFIN =O: s2p4                                                              
   LEXCH  = PE                                                                  
   EATOM  =   432.3788 eV,   31.7789 Ry                                         
                                                                                
   TITEL  = PAW_PBE O 08Apr2002                                                 
   LULTRA =        F    use ultrasoft PP ?                                      
   IUNSCR =        1    unscreen: 0-lin 1-nonlin 2-no                           
   RPACOR =    1.200    partial core radius                                     
   POMASS =   16.000; ZVAL   =    6.000    mass and valenz                      
   RCORE  =    1.520    outmost cutoff radius                                   
   RWIGS  =    1.550; RWIGS  =    0.820    wigner-seitz radius (au A)           
   ENMAX  =  400.000; ENMIN  =  300.000 eV                                      
   ICORE  =        2    local potential                                         
   LCOR   =        T    correct aug charges                                     
   LPAW   =        T    paw PP                                                  
   EAUG   =  605.392                                                            
   DEXC   =    0.000                                                            
   RMAX   =    1.553    core radius for proj-oper                               
   RAUG   =    1.300    factor for augmentation sphere                          
   RDEP   =    1.550    radius for radial grids                                 
   RDEPT  =    1.329    core radius for aug-charge                              
                                                                                
   Atomic configuration                                                         
    4 entries                                                                   
     n  l   j            E        occ.                                          
     1  0  0.50      -514.6923   2.0000                                         
     2  0  0.50       -23.9615   2.0000                                         
     2  1  0.50        -9.0305   4.0000                                         
     3  2  1.50        -9.5241   0.0000                                         
   Description                                                                  
     l       E           TYP  RCUT    TYP  RCUT                                 
     0    -23.9615318     23  1.200                                             
     0     -9.5240782     23  1.200                                             
     1     -9.0304911     23  1.520                                             
     1      8.1634956     23  1.520                                             
     2     -9.5240782      7  1.500                                             
  local pseudopotential read in
  partial core-charges read in
  partial kinetic energy density read in
  kinetic energy density of atom read in
  atomic valenz-charges read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           0  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
  non local Contribution for L=           1  read in
    real space projection operators read in
    PAW grid and wavefunctions read in
 
   number of l-projection  operators is LMAX  =           4
   number of lm-projection operators is LMMAX =           8
 

 ----------------------------------------------------------------------------- 
|                                                                             |
|  ADVICE TO THIS USER RUNNING 'VASP/VAMP'   (HEAR YOUR MASTER'S VOICE ...):  |
|                                                                             |
|      You have a (more or less) 'large supercell' and for larger cells       |
|      it might be more efficient to use real space projection opertators     |
|      So try LREAL= Auto  in the INCAR   file.                               |
|      Mind: At the moment your POTCAR file does not contain real space       |
|       projectors, and has to be modified,  BUT if you                       |
|      want to do an extremely  accurate calculation you might also keep the  |
|      reciprocal projection scheme          (i.e. LREAL=.FALSE.)             |
|                                                                             |
 ----------------------------------------------------------------------------- 

  PAW_PBE Ni 02Aug2007                  :
 energy of atom  1       EATOM=-1077.6739
 kinetic energy error for atom=    0.0030 (will be added to EATOM!!)
  PAW_PBE H 15Jun2001                   :
 energy of atom  2       EATOM=  -12.4884
 kinetic energy error for atom=    0.0014 (will be added to EATOM!!)
  PAW_PBE C 08Apr2002                   :
 energy of atom  3       EATOM= -147.1560
 kinetic energy error for atom=    0.0071 (will be added to EATOM!!)
  PAW_PBE O 08Apr2002                   :
 energy of atom  4       EATOM= -432.3788
 kinetic energy error for atom=    0.0208 (will be added to EATOM!!)
 
 
 POSCAR: Ni  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 exchange correlation table for  LEXCH =        8
   RHO(1)=    0.500       N(1)  =     2000
   RHO(2)=  100.500       N(2)  =     4000

 VTST: version 3.2, (02/03/18)

 CHAIN: initializing optimizer
 
 OPT: Using VASP Dynamics algorithm
 CHAIN: Read ICHAIN            0
 
 POSCAR: Ni  H  C  O                             
  positions in direct lattice
  velocities in cartesian coordinates
 


--------------------------------------------------------------------------------------------------------


 ion  position               nearest neighbor table
   1  0.935  0.500  0.500- 114 1.90 140 1.90 138 1.90 116 1.90   2 2.37
   2  0.063  0.500  0.499- 139 1.89 117 1.90 141 1.90 115 1.90   1 2.37
   3  0.500  0.936  0.063- 145 1.89 120 1.89 118 1.90 143 1.90   4 2.37
   4  0.500  0.064  0.935- 144 1.89 121 1.89 142 1.90 119 1.90   3 2.37
   5  0.936  0.500  0.063- 130 1.90 148 1.90 152 1.90 122 1.90   6 2.37
   6  0.064  0.500  0.935- 149 1.90 131 1.90 153 1.90 123 1.90   5 2.37
   7  0.936  0.063  0.500- 124 1.90 154 1.90 128 1.90 146 1.90   8 2.37
   8  0.064  0.936  0.500- 125 1.90 155 1.90 129 1.90 147 1.90   7 2.37
   9  0.500  0.937  0.500- 160 1.92 127 1.92 156 1.93 135 1.93  10 2.31
  10  0.500  0.061  0.499- 126 1.92 161 1.92 134 1.92 157 1.92   9 2.31
  11  0.500  0.500  0.947- 136 1.87 151 1.87 132 1.87 159 1.87  12 2.53
  12  0.499  0.499  0.084- 162 1.73 150 2.01 137 2.01 133 2.01 158 2.02  11 2.53
  13  1.000  0.529  0.234-  89 1.09
  14  0.999  0.471  0.763-  90 1.09
  15  0.233  0.235  0.529-  91 1.09
  16  0.767  0.765  0.470-  92 1.09
  17  0.234  0.234  0.001-  93 1.09
  18  0.765  0.765  0.998-  94 1.09
  19  0.529  0.001  0.232-  95 1.09
  20  0.470  0.998  0.765-  96 1.09
  21  0.001  0.234  0.234-  97 1.09
  22  0.998  0.765  0.766-  98 1.09
  23  0.000  0.235  0.529-  99 1.09
  24  0.999  0.765  0.471- 100 1.09
  25  0.530  0.232  0.234- 101 1.09
  26  0.471  0.764  0.767- 102 1.09
  27  0.234  0.002  0.234- 103 1.09
  28  0.766  0.998  0.766- 104 1.09
  29  0.234  0.529  0.002- 105 1.09
  30  0.767  0.471  0.997- 106 1.09
  31  0.231  0.530  0.235- 107 1.09
  32  0.765  0.471  0.766- 108 1.09
  33  0.233  0.002  0.529- 109 1.09
  34  0.767  0.997  0.470- 110 1.09
  35  0.529  0.235  0.001- 111 1.09
  36  0.471  0.767  0.998- 112 1.09
  37  0.581  0.577  0.133- 113 1.10
  38  0.647  0.632  0.028- 113 1.10
  39  0.681  0.581  0.122- 113 1.10
  40  0.587  0.679  0.114- 113 1.10
  41  0.066  0.524  0.339- 114 1.28 141 1.28  65 1.49
  42  0.931  0.476  0.661- 140 1.28 115 1.28  66 1.49
  43  0.067  0.339  0.524- 138 1.28 117 1.28  67 1.49
  44  0.932  0.661  0.475- 139 1.28 116 1.28  68 1.49
  45  0.338  0.068  0.068- 143 1.28 119 1.28  69 1.49
  46  0.661  0.931  0.931- 118 1.28 142 1.28  70 1.49
  47  0.524  0.069  0.067- 144 1.28 120 1.28  71 1.49
  48  0.476  0.932  0.931- 145 1.28 121 1.28  72 1.49
  49  0.068  0.338  0.068- 122 1.28 153 1.28  73 1.49
  50  0.931  0.661  0.931- 152 1.28 123 1.28  74 1.49
  51  0.068  0.069  0.524- 124 1.28 155 1.28  75 1.49
  52  0.932  0.931  0.476- 125 1.28 154 1.28  76 1.49
  53  0.525  0.067  0.337- 160 1.28 126 1.28  77 1.49
  54  0.475  0.930  0.662- 127 1.28 161 1.28  78 1.49
  55  0.068  0.068  0.339- 129 1.28 146 1.28  79 1.50
  56  0.932  0.931  0.661- 128 1.28 147 1.28  80 1.49
  57  0.068  0.524  0.068- 148 1.28 131 1.28  81 1.49
  58  0.933  0.476  0.930- 149 1.28 130 1.28  82 1.49
  59  0.336  0.524  0.073- 133 1.27 159 1.29  83 1.49
  60  0.662  0.475  0.935- 158 1.27 132 1.29  84 1.49
  61  0.337  0.069  0.524- 135 1.28 157 1.28  85 1.49
  62  0.663  0.931  0.475- 156 1.28 134 1.28  86 1.49
  63  0.524  0.337  0.072- 150 1.27 136 1.29  87 1.49
  64  0.475  0.662  0.936- 137 1.27 151 1.29  88 1.49
  65  0.110  0.531  0.244- 107 1.40  89 1.40  41 1.49
  66  0.887  0.470  0.755-  90 1.40 108 1.40  42 1.49
  67  0.111  0.244  0.531-  91 1.40  99 1.40  43 1.49
  68  0.888  0.756  0.469-  92 1.40 100 1.40  44 1.49
  69  0.243  0.113  0.113-  93 1.40 103 1.40  45 1.49
  70  0.756  0.887  0.887- 104 1.40  94 1.40  46 1.49
  71  0.531  0.112  0.111-  95 1.40 111 1.40  47 1.49
  72  0.469  0.888  0.887- 112 1.40  96 1.40  48 1.49
  73  0.112  0.243  0.113-  93 1.40  97 1.40  49 1.49
  74  0.887  0.756  0.887-  98 1.40  94 1.40  50 1.49
  75  0.111  0.113  0.531- 109 1.40  99 1.40  51 1.49
  76  0.888  0.886  0.469- 110 1.40 100 1.40  52 1.49
  77  0.531  0.111  0.242- 101 1.40  95 1.40  53 1.49
  78  0.469  0.886  0.757-  96 1.40 102 1.40  54 1.49
  79  0.112  0.113  0.244-  97 1.40 103 1.40  55 1.50
  80  0.887  0.887  0.756-  98 1.40 104 1.40  56 1.49
  81  0.112  0.530  0.113-  89 1.40 105 1.40  57 1.49
  82  0.889  0.469  0.886- 106 1.40  90 1.40  58 1.49
  83  0.242  0.531  0.113- 105 1.40 107 1.40  59 1.49
  84  0.757  0.469  0.887- 108 1.40 106 1.40  60 1.49
  85  0.242  0.113  0.531- 109 1.40  91 1.40  61 1.49
  86  0.758  0.887  0.469-  92 1.40 110 1.40  62 1.49
  87  0.531  0.242  0.112- 111 1.40 101 1.40  63 1.49
  88  0.469  0.757  0.888- 102 1.40 112 1.40  64 1.49
  89  0.067  0.531  0.200-  13 1.09  65 1.40  81 1.40
  90  0.932  0.469  0.798-  14 1.09  82 1.40  66 1.40
  91  0.198  0.200  0.531-  15 1.09  85 1.40  67 1.40
  92  0.801  0.799  0.468-  16 1.09  86 1.40  68 1.40
  93  0.200  0.200  0.069-  17 1.09  69 1.40  73 1.40
  94  0.800  0.799  0.931-  18 1.09  74 1.40  70 1.40
  95  0.531  0.068  0.198-  19 1.09  77 1.40  71 1.40
  96  0.469  0.931  0.800-  20 1.09  72 1.40  78 1.40
  97  0.069  0.200  0.200-  21 1.09  79 1.40  73 1.40
  98  0.931  0.800  0.800-  22 1.09  80 1.40  74 1.40
  99  0.067  0.200  0.531-  23 1.09  75 1.40  67 1.40
 100  0.932  0.799  0.469-  24 1.09  68 1.40  76 1.40
 101  0.532  0.198  0.199-  25 1.09  77 1.40  87 1.40
 102  0.469  0.799  0.801-  26 1.09  88 1.40  78 1.40
 103  0.200  0.069  0.200-  27 1.09  69 1.40  79 1.40
 104  0.800  0.931  0.800-  28 1.09  70 1.40  80 1.40
 105  0.199  0.530  0.069-  29 1.09  83 1.40  81 1.40
 106  0.802  0.469  0.930-  30 1.09  82 1.40  84 1.40
 107  0.197  0.531  0.201-  31 1.09  65 1.40  83 1.40
 108  0.800  0.469  0.800-  32 1.09  84 1.40  66 1.40
 109  0.198  0.069  0.531-  33 1.09  85 1.40  75 1.40
 110  0.801  0.930  0.469-  34 1.09  86 1.40  76 1.40
 111  0.531  0.200  0.068-  35 1.09  87 1.40  71 1.40
 112  0.469  0.801  0.931-  36 1.09  72 1.40  88 1.40
 113  0.624  0.617  0.099-  38 1.10  39 1.10  40 1.10  37 1.10
 114  0.988  0.521  0.377-  41 1.28   1 1.90
 115  0.009  0.479  0.623-  42 1.28   2 1.90
 116  0.887  0.624  0.479-  44 1.28   1 1.90
 117  0.112  0.376  0.520-  43 1.28   2 1.90
 118  0.623  0.887  0.010-  46 1.28   3 1.90
 119  0.376  0.113  0.989-  45 1.28   4 1.90
 120  0.520  0.990  0.112-  47 1.28   3 1.89
 121  0.479  0.011  0.886-  48 1.28   4 1.89
 122  0.990  0.376  0.113-  49 1.28   5 1.90
 123  0.010  0.623  0.886-  50 1.28   6 1.90
 124  0.989  0.113  0.520-  51 1.28   7 1.90
 125  0.010  0.886  0.480-  52 1.28   8 1.90
 126  0.521  0.112  0.374-  53 1.28  10 1.92
 127  0.479  0.885  0.625-  54 1.28   9 1.92
 128  0.887  0.010  0.624-  56 1.28   7 1.90
 129  0.113  0.990  0.376-  55 1.28   8 1.90
 130  0.888  0.479  0.008-  58 1.28   5 1.90
 131  0.113  0.520  0.989-  57 1.28   6 1.90
 132  0.621  0.480  0.893-  60 1.29  11 1.87
 133  0.370  0.522  0.119-  59 1.27  12 2.01
 134  0.625  0.009  0.479-  62 1.28  10 1.92
 135  0.374  0.990  0.521-  61 1.28   9 1.93
 136  0.520  0.378  0.993-  63 1.29  11 1.87
 137  0.478  0.628  0.013-  64 1.27  12 2.01
 138  0.989  0.377  0.520-  43 1.28   1 1.90
 139  0.010  0.623  0.479-  44 1.28   2 1.89
 140  0.886  0.480  0.623-  42 1.28   1 1.90
 141  0.111  0.520  0.376-  41 1.28   2 1.90
 142  0.624  0.010  0.886-  46 1.28   4 1.90
 143  0.376  0.990  0.113-  45 1.28   3 1.90
 144  0.520  0.113  0.989-  47 1.28   4 1.89
 145  0.479  0.888  0.009-  48 1.28   3 1.89
 146  0.990  0.113  0.376-  55 1.28   7 1.90
 147  0.010  0.887  0.624-  56 1.28   8 1.90
 148  0.990  0.520  0.112-  57 1.28   5 1.90
 149  0.011  0.479  0.885-  58 1.28   6 1.90
 150  0.522  0.370  0.119-  63 1.27  12 2.01
 151  0.479  0.621  0.893-  64 1.29  11 1.87
 152  0.887  0.623  0.009-  50 1.28   5 1.90
 153  0.113  0.376  0.990-  49 1.28   6 1.90
 154  0.887  0.009  0.480-  52 1.28   7 1.90
 155  0.113  0.990  0.520-  51 1.28   8 1.90
 156  0.625  0.886  0.479-  62 1.28   9 1.93
 157  0.375  0.113  0.520-  61 1.28  10 1.92
 158  0.629  0.477  0.013-  60 1.27  12 2.02
 159  0.378  0.520  0.994-  59 1.29  11 1.87
 160  0.521  0.989  0.375-  53 1.28   9 1.92
 161  0.479  0.008  0.624-  54 1.28  10 1.92
 162  0.497  0.497  0.179-  12 1.73
 

IMPORTANT INFORMATION: All symmetrisations will be switched off!
NOSYMM: (Re-)initialisation of all symmetry stuff for point group C_1.

 
 
 KPOINTS: KPOINTS created by Atomic Simulation Env

Automatic generation of k-mesh.
Space group operators:
 irot       det(A)        alpha          n_x          n_y          n_z        tau_x        tau_y        tau_z
    1     1.000000     0.000000     1.000000     0.000000     0.000000     0.000000     0.000000     0.000000
 
 Subroutine IBZKPT returns following result:
 ===========================================
 
 Found      1 irreducible k-points:
 
 Following reciprocal coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 
 Following cartesian coordinates:
            Coordinates               Weight
  0.000000  0.000000  0.000000      1.000000
 


--------------------------------------------------------------------------------------------------------




 Dimension of arrays:
   k-points           NKPTS =      1   k-points in BZ     NKDIM =      1   number of bands    NBANDS=    456
   number of dos      NEDOS =    301   number of ions     NIONS =    162
   non local maximal  LDIM  =      6   non local SUM 2l+1 LMDIM =     18
   total plane-waves  NPLWV = ******
   max r-space proj   IRMAX =      1   max aug-charges    IRDMAX=  19952
   dimension x,y,z NGX =   140 NGY =  140 NGZ =  140
   dimension x,y,z NGXF=   280 NGYF=  280 NGZF=  280
   support grid    NGXF=   280 NGYF=  280 NGZF=  280
   ions per type =              12  28  73  49
 NGX,Y,Z   is equivalent  to a cutoff of  12.55, 12.55, 12.55 a.u.
 NGXF,Y,Z  is equivalent  to a cutoff of  25.11, 25.11, 25.11 a.u.


 I would recommend the setting:
   dimension x,y,z NGX =   138 NGY =  138 NGZ =  138
 SYSTEM =  unknown system                          
 POSCAR =  Ni  H  C  O                             

 Startparameter for this run:
   NWRITE =      2    write-flag & timer
   PREC   = accura    normal or accurate (medium, high low for compatibility)
   ISTART =      1    job   : 0-new  1-cont  2-samecut
   ICHARG =      0    charge: 1-file 2-atom 10-const
   ISPIN  =      2    spin polarized calculation?
   LNONCOLLINEAR =      F non collinear calculations
   LSORBIT =      F    spin-orbit coupling
   INIWAV =      1    electr: 0-lowe 1-rand  2-diag
   LASPH  =      F    aspherical Exc in radial PAW
   METAGGA=      F    non-selfconsistent MetaGGA calc.

 Electronic Relaxation 1
   ENCUT  =  520.0 eV  38.22 Ry    6.18 a.u.  34.47 34.47 34.47*2*pi/ulx,y,z
   ENINI  =  520.0     initial cutoff
   ENAUG  =  644.9 eV  augmentation charge cutoff
   NELM   =    250;   NELMIN=  2; NELMDL=  0     # of ELM steps 
   EDIFF  = 0.1E-05   stopping-criterion for ELM
   LREAL  =      F    real-space projection
   NLSPLINE    = F    spline interpolate recip. space projectors
   LCOMPAT=      F    compatible to vasp.4.4
   GGA_COMPAT  = T    GGA compatible to vasp.4.4-vasp.4.6
   LMAXPAW     = -100 max onsite density
   LMAXMIX     =    2 max onsite mixed and CHGCAR
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   ROPT   =    0.00000   0.00000   0.00000   0.00000
 Ionic relaxation
   EDIFFG = 0.1E-04   stopping-criterion for IOM
   NSW    =      0    number of steps for IOM
   NBLOCK =      1;   KBLOCK =      1    inner block; outer block 
   IBRION =     -1    ionic relax: 0-MD 1-quasi-New 2-CG
   NFREE  =      0    steps in history (QN), initial steepest desc. (CG)
   ISIF   =      2    stress and relaxation
   IWAVPR =     10    prediction:  0-non 1-charg 2-wave 3-comb
   ISYM   =      0    0-nonsym 1-usesym 2-fastsym
   LCORR  =      T    Harris-Foulkes like correction to forces

   POTIM  = 0.5000    time-step for ionic-motion
   TEIN   =    0.0    initial temperature
   TEBEG  =    0.0;   TEEND  =   0.0 temperature during run
   SMASS  =  -3.00    Nose mass-parameter (am)
   estimated Nose-frequenzy (Omega)   =  0.10E-29 period in steps =****** mass=  -0.786E-26a.u.
   SCALEE = 1.0000    scale energy and forces
   NPACO  =    256;   APACO  = 16.0  distance and # of slots for P.C.
   PSTRESS=    0.0 pullay stress

  Mass of Ions in am
   POMASS =  58.69  1.00 12.01 16.00
  Ionic Valenz
   ZVAL   =  10.00  1.00  4.00  6.00
  Atomic Wigner-Seitz radii
   RWIGS  =  -1.00 -1.00 -1.00 -1.00
  virtual crystal weights 
   VCA    =   1.00  1.00  1.00  1.00
   NELECT =     734.0000    total number of electrons
   NUPDOWN=      -1.0000    fix difference up-down

 DOS related values:
   EMIN   =  10.00;   EMAX   =-10.00  energy-range for DOS
   EFERMI =   0.00
   ISMEAR =     0;   SIGMA  =   0.01  broadening in eV -4-tet -1-fermi 0-gaus

 Electronic relaxation 2 (details)
   IALGO  =     58    algorithm
   LDIAG  =      T    sub-space diagonalisation (order eigenvalues)
   LSUBROT=      F    optimize rotation matrix (better conditioning)
   TURBO    =      0    0=normal 1=particle mesh
   IRESTART =      0    0=no restart 2=restart with 2 vectors
   NREBOOT  =      0    no. of reboots
   NMIN     =      0    reboot dimension
   EREF     =   0.00    reference energy to select bands
   IMIX   =      4    mixing-type and parameters
     AMIX     =   0.40;   BMIX     =  1.00
     AMIX_MAG =   1.60;   BMIX_MAG =  1.00
     AMIN     =   0.10
     WC   =   100.;   INIMIX=   1;  MIXPRE=   1;  MAXMIX= -45

 Intra band minimization:
   WEIMIN = 0.0000     energy-eigenvalue tresh-hold
   EBREAK =  0.55E-09  absolut break condition
   DEPER  =   0.30     relativ break condition  

   TIME   =   0.40     timestep for ELM

  volume/ion in A,a.u.               =      27.79       187.56
  Fermi-wavevector in a.u.,A,eV,Ry     =   0.894305  1.689991 10.881676  0.799781
  Thomas-Fermi vector in A             =   2.016493
 
 Write flags
   LWAVE  =      T    write WAVECAR
   LCHARG =      T    write CHGCAR
   LVTOT  =      F    write LOCPOT, total local potential
   LVHAR  =      F    write LOCPOT, Hartree potential only
   LELF   =      F    write electronic localiz. function (ELF)
   LORBIT =     11    0 simple, 1 ext, 2 COOP (PROOUT)


 Dipole corrections
   LMONO  =      F    monopole corrections only (constant potential shift)
   LDIPOL =      F    correct potential (dipole corrections)
   IDIPOL =      0    1-x, 2-y, 3-z, 4-all directions 
   EPSILON=  1.0000000 bulk dielectric constant

 Exchange correlation treatment:
   GGA     =    PE    GGA type
   LEXCH   =     8    internal setting for exchange type
   VOSKOWN=      0    Vosko Wilk Nusair interpolation
   LHFCALC =     F    Hartree Fock is set to
   LHFONE  =     F    Hartree Fock one center treatment
   AEXX    =    0.0000 exact exchange contribution

 Linear response parameters
   LEPSILON=     F    determine dielectric tensor
   LRPA    =     F    only Hartree local field effects (RPA)
   LNABLA  =     F    use nabla operator in PAW spheres
   LVEL    =     F    velocity operator in full k-point grid
   LINTERFAST=   F  fast interpolation
   KINTER  =     0    interpolate to denser k-point grid
   CSHIFT  =0.1000    complex shift for real part using Kramers Kronig
   OMEGAMAX=  -1.0    maximum frequency
   DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
   RTIME   =    0.100 relaxation time in fs

 Orbital magnetization related:
   ORBITALMAG=     F  switch on orbital magnetization
   LCHIMAG   =     F  perturbation theory with respect to B field
   DQ        =  0.001000  dq finite difference perturbation B field



--------------------------------------------------------------------------------------------------------


 Static calculation
 charge density and potential will be updated during run
 spin polarized calculation
 Conjugate gradient for all bands (Freysoldt, et al. PRB 79, 241103 (2009))
 preconditioned conjugated gradient                                        
 perform sub-space diagonalisation
    before iterative eigenvector-optimisation
 modified Broyden-mixing scheme, WC =      100.0
 initial mixing is a Kerker type mixing with AMIX =  0.4000 and BMIX =      1.0000
 Hartree-type preconditioning will be used
 using additional bands           89
 reciprocal scheme for non local part
 use partial core corrections
 no Harris-corrections to forces 
 use gradient corrections 
 use of overlap-Matrix (Vanderbilt PP)
 Gauss-broadening in eV      SIGMA  =   0.01


--------------------------------------------------------------------------------------------------------


  energy-cutoff  :      520.00
  volume of cell :     4502.61
      direct lattice vectors                 reciprocal lattice vectors
    18.540100000  0.000000000  0.000000000     0.053937142 -0.031186077 -0.022046007
     9.280192602 16.050337482  0.000000000     0.000000000  0.062303986 -0.022045807
     9.280220615  5.353997339 15.131012056     0.000000000  0.000000000  0.066089433

  length of vectors
    18.540100000 18.540100000 18.540100000     0.066089433  0.066089366  0.066089433


 
 old parameters found on file WAVECAR:
  energy-cutoff  :      520.00
  volume of cell :     4502.61
      direct lattice vectors                 reciprocal lattice vectors
    18.540100000  0.000000000  0.000000000     0.053937142 -0.031186077 -0.022046007
     9.280192602 16.050337482  0.000000000     0.000000000  0.062303986 -0.022045807
     9.280220615  5.353997339 15.131012056     0.000000000  0.000000000  0.066089433

  length of vectors

 
 k-points in units of 2pi/SCALE and weight: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 k-points in reciprocal lattice and weights: KPOINTS created by Atomic Simulation Env
   0.00000000  0.00000000  0.00000000       1.000
 
 position of ions in fractional coordinates (direct lattice) 
   0.93496578  0.50020581  0.49991492
   0.06313889  0.49964058  0.49929957
   0.49963262  0.93634430  0.06292586
   0.49964569  0.06399197  0.93527129
   0.93613480  0.49958700  0.06285854
   0.06406272  0.49961911  0.93546799
   0.93583289  0.06345435  0.50001052
   0.06377172  0.93604180  0.50001903
   0.49990692  0.93660767  0.49996443
   0.49989257  0.06131543  0.49932099
   0.49953955  0.49975590  0.94656254
   0.49923179  0.49882687  0.08367192
   0.99990122  0.52886635  0.23354308
   0.99882597  0.47091621  0.76321901
   0.23291763  0.23488193  0.52884244
   0.76684707  0.76516586  0.46991428
   0.23385054  0.23416670  0.00146365
   0.76492249  0.76469057  0.99768861
   0.52938074  0.00054735  0.23214644
   0.47037342  0.99819729  0.76459719
   0.00142515  0.23428607  0.23434972
   0.99821964  0.76529578  0.76560504
   0.00025939  0.23486548  0.52905366
   0.99923396  0.76454235  0.47084530
   0.53036041  0.23160516  0.23376448
   0.47068722  0.76424768  0.76725190
   0.23411260  0.00161780  0.23427442
   0.76564966  0.99799005  0.76556694
   0.23387176  0.52851025  0.00200313
   0.76746863  0.47051945  0.99720412
   0.23116027  0.52990145  0.23504986
   0.76481893  0.47105715  0.76583406
   0.23289782  0.00220805  0.52940830
   0.76666338  0.99734804  0.47049809
   0.52867775  0.23462775  0.00070660
   0.47082549  0.76664377  0.99840698
   0.58137284  0.57726959  0.13290150
   0.64711043  0.63206259  0.02774241
   0.68136100  0.58054524  0.12205119
   0.58704974  0.67931324  0.11397416
   0.06610036  0.52425102  0.33870363
   0.93086512  0.47590631  0.66056188
   0.06719240  0.33899599  0.52389738
   0.93197928  0.66080191  0.47531752
   0.33834735  0.06837181  0.06798053
   0.66093557  0.93123132  0.93108363
   0.52385191  0.06853154  0.06704220
   0.47557608  0.93233787  0.93057674
   0.06809122  0.33846894  0.06808776
   0.93143297  0.66074662  0.93107585
   0.06750042  0.06866801  0.52418368
   0.93202939  0.93074794  0.47594072
   0.52480344  0.06671286  0.33698253
   0.47536724  0.93000706  0.66234264
   0.06814062  0.06836072  0.33874824
   0.93158100  0.93125203  0.66126699
   0.06802916  0.52367866  0.06788524
   0.93278198  0.47562218  0.92983114
   0.33646484  0.52432426  0.07251123
   0.66232819  0.47508259  0.93487917
   0.33689078  0.06874517  0.52426214
   0.66286219  0.93056660  0.47500148
   0.52448313  0.33682979  0.07175232
   0.47513993  0.66185561  0.93556845
   0.11007207  0.53081439  0.24375713
   0.88704688  0.46951737  0.75548262
   0.11122692  0.24402718  0.53052805
   0.88833488  0.75569742  0.46884079
   0.24326721  0.11256800  0.11251178
   0.75608304  0.88676995  0.88700889
   0.53066470  0.11235512  0.11118409
   0.46906018  0.88790506  0.88683301
   0.11232128  0.24344445  0.11255791
   0.88699409  0.75585123  0.88701954
   0.11128649  0.11317992  0.53074269
   0.88824466  0.88629559  0.46921722
   0.53146579  0.11064674  0.24220062
   0.46894597  0.88640410  0.75707518
   0.11243639  0.11262604  0.24359568
   0.88724972  0.88696103  0.75632148
   0.11166777  0.53028320  0.11250030
   0.88860399  0.46925628  0.88557293
   0.24150040  0.53073617  0.11348788
   0.75718974  0.46914374  0.88704825
   0.24196116  0.11317326  0.53078121
   0.75771699  0.88656058  0.46860341
   0.53113343  0.24200953  0.11223170
   0.46901268  0.75659278  0.88832364
   0.06709625  0.53063528  0.19966617
   0.93158909  0.46926113  0.79834543
   0.19840676  0.20040167  0.53071801
   0.80129206  0.79945706  0.46841918
   0.19951403  0.19974604  0.06880219
   0.79959211  0.79936879  0.93066314
   0.53118635  0.06771001  0.19822678
   0.46877945  0.93095189  0.79977503
   0.06867141  0.19983395  0.19988055
   0.93088773  0.79968639  0.79996892
   0.06747762  0.20041491  0.53077346
   0.93205343  0.79909196  0.46900697
   0.53177879  0.19753908  0.19915882
   0.46892486  0.79915226  0.80127175
   0.19965960  0.06888385  0.19983737
   0.79997569  0.93062902  0.79996168
   0.19895795  0.53043828  0.06915879
   0.80159418  0.46892782  0.92994801
   0.19703843  0.53123247  0.20053665
   0.79975075  0.46932849  0.79982206
   0.19839478  0.06945061  0.53101276
   0.80116305  0.93014353  0.46877460
   0.53075638  0.19962745  0.06781407
   0.46894512  0.80084326  0.93125860
   0.62423980  0.61735776  0.09923098
   0.98763892  0.52053833  0.37655194
   0.00941600  0.47945188  0.62275491
   0.88673696  0.62380692  0.47920699
   0.11216006  0.37628219  0.51996899
   0.62325498  0.88667470  0.00950101
   0.37574895  0.11313365  0.98949219
   0.52005130  0.99009645  0.11183093
   0.47935915  0.01076045  0.88565437
   0.98959447  0.37605939  0.11262257
   0.00995152  0.62337179  0.88631922
   0.98906648  0.11314288  0.52042778
   0.01045948  0.88629226  0.47971314
   0.52079412  0.11161019  0.37428995
   0.47916706  0.88517728  0.62517786
   0.88680488  0.00964232  0.62376591
   0.11288177  0.98996126  0.37626742
   0.88783991  0.47926475  0.00830376
   0.11311036  0.51984805  0.98948612
   0.62127951  0.47969407  0.89274126
   0.36977116  0.52164012  0.11944085
   0.62503110  0.00889885  0.47875031
   0.37435515  0.99045510  0.52052494
   0.51981565  0.37828817  0.99322196
   0.47786419  0.62789456  0.01320580
   0.98870030  0.37667384  0.52025493
   0.01046652  0.62287692  0.47893932
   0.88588067  0.47969743  0.62338144
   0.11122082  0.52033005  0.37582645
   0.62355240  0.00971356  0.88627957
   0.37598265  0.98991792  0.11253069
   0.51997534  0.11339276  0.98866389
   0.47927834  0.88765340  0.00902474
   0.98966134  0.11299883  0.37626967
   0.01004606  0.88659025  0.62375869
   0.98953806  0.51999810  0.11229371
   0.01123200  0.47935993  0.88530272
   0.52156088  0.36996318  0.11901868
   0.47946825  0.62129212  0.89312819
   0.88678029  0.62310553  0.00944884
   0.11290723  0.37586261  0.98963889
   0.88695650  0.00915195  0.47978013
   0.11259781  0.99026472  0.52036147
   0.62549513  0.88584015  0.47891743
   0.37467166  0.11313507  0.52030444
   0.62878620  0.47741253  0.01264229
   0.37779566  0.51963534  0.99393750
   0.52086882  0.98852659  0.37481733
   0.47917341  0.00834915  0.62436128
   0.49683127  0.49688594  0.17895393
 
 position of ions in cartesian coordinates  (Angst):
  26.61568603 10.70501517  7.56421872
  10.44097230 10.69264845  7.55490787
  18.53666001 15.36554687  0.95213190
  18.53686269  6.03453268 14.15160118
  22.57563756  8.35508447  0.95111327
  14.50563997 13.02754839 14.15457736
  22.57951194  3.69551878  7.56566524
  14.50926915 17.70088725  7.56579392
  22.60000401 17.70967738  7.56496786
  14.47088618  3.65749667  7.55523192
  22.68365330 13.08914416 14.32244916
  14.66151061  8.45431892  1.26604086
  25.61358147  9.73887241  3.53374320
  29.97136723 11.64463670 11.54827604
  11.40584026  6.60135535  8.00192139
  25.67921604 14.79709006  7.11027863
   6.52230747  3.76629091  0.02214657
  30.53698560 17.61516381 15.09603838
  11.97422162  1.25169655  3.51261060
  25.07986386 20.11505467 11.56912931
   4.37545947  5.01507830  3.54594849
  32.71416792 16.38230294 11.58437910
   7.09414081  6.60222215  8.00511733
  29.99054594 14.79206712  7.12436585
  14.15166148  4.96891539  3.53709316
  22.93922066 16.37429785 11.60929780
   6.52960280  1.28027082  3.54480907
  30.56139127 20.11692042 11.58380266
   9.25927214  8.49349259  0.03030941
  27.84973054 12.89102416 15.08870755
  11.38463646  9.76355337  3.55654225
  25.65842949 11.66089971 11.58784447
   9.25146570  2.86989052  8.01048330
  27.83592369 18.52681808  7.11911227
  11.98568652  3.76963769  0.01069158
  25.10919049 17.65035956 15.10690806
  17.36923881  9.97692594  2.01093420
  18.12061045 10.29335073  0.41977080
  19.15273466  9.97140871  1.84675796
  18.24582397 11.51342410  1.72454444
   9.23390210 10.22782409  5.12492877
  27.80499475 11.17510351  9.99496983
   9.25358520  8.24594521  7.92709765
  27.82240942 13.15094233  7.19203506
   7.53837157  1.46135825  1.02861424
  29.53647912 19.93159622 14.08823757
  10.97041911  1.45889804  1.01441637
  26.10546063 19.94664285 14.08056791
   5.03534439  5.79708248  1.03023673
  32.04130566 15.59018383 14.08811992
   6.75325712  3.90862279  7.93142964
  30.33427306 17.48700393  7.20146479
  13.47628858  2.87496749  5.09888671
  23.59068654 18.47310788 10.02191446
   5.04139303  2.91086985  5.12560377
  32.05050660 18.48733106 10.00563876
   6.75109637  8.76867668  1.02717246
  30.33677465 12.61220992 14.06928613
  11.77684207  8.80380632  1.09716832
  25.36437383 12.63057647 14.14566798
  11.74922560  3.91028136  7.93261679
  25.33348723 17.47906470  7.18725318
  13.51569237  5.79039349  1.08568520
  23.63357108 15.63203697 14.15609751
   9.22892685  9.82482503  3.68829204
  27.81419488 11.58076426 11.43121668
   9.25019486  6.75716438  8.02742628
  27.83378110 14.63937091  7.09403560
   6.59898522  2.40914217  1.70241713
  30.47888927 18.98200019 13.42134215
  11.91306664  2.39861699  1.68232787
  25.16635850 18.99927739 13.41868104
   5.38622141  4.51000034  1.70311505
  31.69114113 16.88076760 13.42150330
   8.03900350  4.65817094  8.03067405
  29.04757802 16.73753111  7.09973141
  13.12792711  3.07265894  3.66474050
  23.94613055 18.28046336 11.45531366
   5.39039487  3.11189650  3.68584911
  31.69969791 18.28536706 11.44390939
   8.03548945  9.11355066  1.70224347
  29.04790757 12.27307670 13.39961464
  10.45596800  9.12610840  1.71718648
  26.62412119 12.27916937 13.42193778
  10.46202043  4.65827013  8.03125683
  26.62434475 16.73849802  7.09044391
  13.13469687  4.48522288  1.69817921
  23.96070800 16.89965186 13.44123563
   8.02131500  9.58588754  3.02115127
  29.03541036 11.80613880 12.07977437
  10.46342757  6.05797720  8.03030068
  26.62218375 15.33947061  7.08765628
   6.19119135  3.57435817  1.04104680
  30.87957320 17.81290684 14.08187518
  12.31619815  2.14807409  2.99937178
  24.75271942 19.22408542 12.10140560
   4.98260787  4.27756227  3.02439503
  32.10388329 17.11826784 12.10433931
   8.03662552  6.05848669  8.03113956
  29.04857922 15.33675763  7.09655009
  13.54067051  4.23686472  3.01347449
  23.54617931 17.11667023 12.12405251
   6.19549930  2.17553781  3.02374166
  30.89186673 19.21990259 12.10422983
   9.25307861  8.88398940  1.04644255
  27.84349929 12.50538885 14.07105452
  10.44407617  9.60013318  3.03432254
  26.60544283 11.81512591 12.10211728
   9.25068966  3.95774658  8.03476054
  27.83588594 17.43893557  7.09303407
  12.32218708  3.56716429  1.02609556
  24.76855432 17.83976070 14.09088507
  18.22355263 10.44008274  1.50146514
  26.63610528 10.37087388  5.69761188
  10.40328238 11.02959269  9.42291208
  26.67638687 12.57798455  7.25088681
  10.39685682  8.82336876  7.86765704
  19.87189303 14.28229658  0.14375986
  17.19903097  7.11357188 14.97201828
  19.86790440 16.49012457  1.69211509
  17.20629356  4.91450004 13.40084701
  22.88224626  6.63886110  1.70409346
  14.19475036 14.75067837 13.41090684
  24.21706373  4.60235043  7.87459902
  12.87072639 16.79367274  7.25854535
  14.16483235  3.79532858  5.66338581
  22.90020927 17.55459466  9.45957376
  22.31961899  3.49440356  9.43820946
  14.77171508 17.90374712  5.69330680
  20.98537060  7.73681926  0.12564431
  16.10401699 13.64144268 14.97192648
  24.25507350 12.47898603 13.50807871
  12.80495242  9.01198592  1.80726099
  16.11363057  2.70605745  7.24397672
  20.96278225 18.68402768  7.87606911
  22.36534007 11.38936055 15.02845345
  14.80918504 10.14862335  0.19981717
  26.65428883  8.83118581  7.87198359
  10.41913075 12.56162459  7.24683670
  26.66111794 11.03688814  9.43239208
  10.37856070 10.36364675  5.68663458
  19.87573758  4.90104442 13.41030681
  17.20169456 16.49100571  1.70270317
  19.86772049  7.11329586 14.95948525
  17.20721432 14.29545500  0.13655343
  22.88893667  3.82821623  5.69334086
  14.20260162 17.56967517  9.43810027
  24.21392755  8.94736523  1.69911755
  12.87259945 12.43379705 13.39552607
  14.20764002  6.57525963  1.80087308
  22.94352644 14.75375414 13.51393340
  22.31122194 10.05164314  0.14297050
  14.76545600 11.33124580 14.97423803
  20.98165953  2.71563342  7.25955897
  16.10649115 18.68009679  7.87359564
  24.26196881 16.78215591  7.24650534
  12.82490517  4.60156463  7.87273270
  16.20556237  7.73031895  0.19129064
  21.05064470 13.66186131 15.03928036
  22.30906469 17.87295637  5.67136554
  14.75561502  3.47683524  9.44721808
  15.48323066  8.93330585  2.70775405
 


--------------------------------------------------------------------------------------------------------


 use parallel FFT for wavefunctions z direction half grid
 k-point  1 :   0.0000 0.0000 0.0000  plane waves:   60626

 maximum and minimum number of plane-waves per node :      5058     5048

 maximum number of plane-waves:     60626
 maximum index in each direction: 
   IXMAX=   34   IYMAX=   34   IZMAX=   34
   IXMIN=  -29   IYMIN=  -29   IZMIN=    0

 NGX is ok and might be reduce to 128
 NGY is ok and might be reduce to 128
 NGZ is ok and might be reduce to 138

 parallel 3D FFT for wavefunctions:
    minimum data exchange during FFTs selected (reduces bandwidth)
 parallel 3D FFT for charge:
    minimum data exchange during FFTs selected (reduces bandwidth)


 total amount of memory used by VASP on root node   148151. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16023. kBytes
   fftplans  :      15419. kBytes
   grid      :      49154. kBytes
   one-center:        217. kBytes
   wavefun   :      37338. kBytes
 
     INWAV:  cpu time    3.2574: real time    3.2659
 Broyden mixing: mesh for mixing (old mesh)
   NGX = 69   NGY = 69   NGZ = 69
  (NGX  =280   NGY  =280   NGZ  =280)
  gives a total of 328509 points

 charge density for first step will be calculated from the start-wavefunctions


--------------------------------------------------------------------------------------------------------


 Maximum index for augmentation-charges          758 (set IRDMAX)


--------------------------------------------------------------------------------------------------------


 initial charge from wavefunction
 First call to EWALD:  gamma=   0.107
 Maximum number of real-space cells 3x 3x 3
 Maximum number of reciprocal cells 3x 3x 3

 FEWALD executed in parallel
    FEWALD:  cpu time    0.0084: real time    0.0084


----------------------------------------- Iteration    1(   1)  ---------------------------------------


    POTLOK:  cpu time    0.8512: real time    0.8517
    SETDIJ:  cpu time    0.0379: real time    0.0416
    TRIAL :  cpu time    7.8593: real time    7.9176
    CORREC:  cpu time    3.6448: real time    3.6485
    CHARGE:  cpu time    1.0752: real time    1.0776
    --------------------------------------------
      LOOP:  cpu time   13.4852: real time   13.5539

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1158854E+04  (-0.3553348E-01)
 number of electron     734.0000020 magnetization      -1.9999998
 augmentation part      112.7058452 magnetization      -0.7140638

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72382.94051875
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.39961734
  PAW double counting   =     68935.46737122   -69913.30512466
  entropy T*S    EENTRO =        -0.00048305
  eigenvalues    EBANDS =     -7842.32382606
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85360059 eV

  energy without entropy =    -1158.85311754  energy(sigma->0) =    -1158.85335907


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   2)  ---------------------------------------


    POTLOK:  cpu time    0.8523: real time    0.8535
    SETDIJ:  cpu time    0.0400: real time    0.0402
    TRIAL :  cpu time    7.8778: real time    7.9175
    CORREC:  cpu time    3.6610: real time    3.6691
    CHARGE:  cpu time    1.0912: real time    1.0946
    --------------------------------------------
      LOOP:  cpu time   13.5230: real time   13.5757

 eigenvalue-minimisations  :     0
 total energy-change (2. order) : 0.7361071E-01  (-0.1240186E-01)
 number of electron     734.0000020 magnetization      -1.9999997
 augmentation part      112.6993671 magnetization      -0.7188801

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72393.40594274
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.54084939
  PAW double counting   =     68942.80331917   -69921.75377498
  entropy T*S    EENTRO =        -0.00095080
  eigenvalues    EBANDS =     -7830.81580428
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.77998988 eV

  energy without entropy =    -1158.77903907  energy(sigma->0) =    -1158.77951447


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   3)  ---------------------------------------


    POTLOK:  cpu time    0.8524: real time    0.8540
    SETDIJ:  cpu time    0.0390: real time    0.0390
    TRIAL :  cpu time    7.8605: real time    7.8869
    CORREC:  cpu time    3.6282: real time    3.6577
    CHARGE:  cpu time    1.0843: real time    1.0851
    --------------------------------------------
      LOOP:  cpu time   13.4652: real time   13.5236

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2881879E-01  (-0.1237407E-01)
 number of electron     734.0000020 magnetization      -1.9999995
 augmentation part      112.6922019 magnetization      -0.7248081

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72391.52488266
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.51419975
  PAW double counting   =     68941.47452723   -69920.21005157
  entropy T*S    EENTRO =        -0.00149640
  eigenvalues    EBANDS =     -7832.91349722
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.80880867 eV

  energy without entropy =    -1158.80731227  energy(sigma->0) =    -1158.80806047


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   4)  ---------------------------------------


    POTLOK:  cpu time    0.8782: real time    0.8787
    SETDIJ:  cpu time    0.0375: real time    0.0378
    TRIAL :  cpu time    7.8686: real time    7.8754
    CORREC:  cpu time    3.6413: real time    3.6725
    CHARGE:  cpu time    1.0816: real time    1.0822
    --------------------------------------------
      LOOP:  cpu time   13.5082: real time   13.5471

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2528048E-01  (-0.5782231E-02)
 number of electron     734.0000020 magnetization      -1.9999994
 augmentation part      112.6879397 magnetization      -0.7284941

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72389.34463155
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.48417856
  PAW double counting   =     68939.95091245   -69918.45214270
  entropy T*S    EENTRO =        -0.00181633
  eigenvalues    EBANDS =     -7835.32275611
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.83408914 eV

  energy without entropy =    -1158.83227282  energy(sigma->0) =    -1158.83318098


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   5)  ---------------------------------------


    POTLOK:  cpu time    0.8653: real time    0.8658
    SETDIJ:  cpu time    0.0371: real time    0.0373
    TRIAL :  cpu time    7.8575: real time    7.8638
    CORREC:  cpu time    3.5795: real time    3.6106
    CHARGE:  cpu time    1.0698: real time    1.0820
    --------------------------------------------
      LOOP:  cpu time   13.4102: real time   13.4600

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1081765E-01  (-0.6461609E-02)
 number of electron     734.0000020 magnetization      -1.9999991
 augmentation part      112.6813042 magnetization      -0.7343819

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72388.02452892
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.46627391
  PAW double counting   =     68939.03210279   -69917.39497806
  entropy T*S    EENTRO =        -0.00229879
  eigenvalues    EBANDS =     -7836.77380680
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.84490679 eV

  energy without entropy =    -1158.84260800  energy(sigma->0) =    -1158.84375740


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   6)  ---------------------------------------


    POTLOK:  cpu time    0.8543: real time    0.8551
    SETDIJ:  cpu time    0.0375: real time    0.0375
    TRIAL :  cpu time    7.9019: real time    7.9092
    CORREC:  cpu time    3.6088: real time    3.6121
    CHARGE:  cpu time    1.0783: real time    1.0786
    --------------------------------------------
      LOOP:  cpu time   13.4819: real time   13.4931

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.9971866E-02  (-0.5904618E-03)
 number of electron     734.0000020 magnetization      -1.9999990
 augmentation part      112.6799206 magnetization      -0.7356240

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72385.95286341
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.43848995
  PAW double counting   =     68937.59489722   -69915.74345397
  entropy T*S    EENTRO =        -0.00239584
  eigenvalues    EBANDS =     -7839.04149626
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85487866 eV

  energy without entropy =    -1158.85248282  energy(sigma->0) =    -1158.85368074


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   7)  ---------------------------------------


    POTLOK:  cpu time    0.8506: real time    0.8515
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    7.8239: real time    7.8277
    CORREC:  cpu time    3.6530: real time    3.6584
    CHARGE:  cpu time    1.0761: real time    1.0801
    --------------------------------------------
      LOOP:  cpu time   13.4415: real time   13.4556

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1010765E-02  (-0.2130578E-03)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6792294 magnetization      -0.7362441

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72385.52080337
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.43272672
  PAW double counting   =     68937.29491190   -69915.39888779
  entropy T*S    EENTRO =        -0.00244329
  eigenvalues    EBANDS =     -7839.51328766
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85588942 eV

  energy without entropy =    -1158.85344613  energy(sigma->0) =    -1158.85466778


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   8)  ---------------------------------------


    POTLOK:  cpu time    0.8693: real time    0.8695
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    7.8910: real time    7.8985
    CORREC:  cpu time    3.6206: real time    3.6218
    CHARGE:  cpu time    1.0804: real time    1.0823
    --------------------------------------------
      LOOP:  cpu time   13.4994: real time   13.5102

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.3813300E-03  (-0.1632567E-03)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6785624 magnetization      -0.7368430

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72385.30582036
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42985129
  PAW double counting   =     68937.14517276   -69915.22687561
  entropy T*S    EENTRO =        -0.00248854
  eigenvalues    EBANDS =     -7839.74800215
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85627075 eV

  energy without entropy =    -1158.85378221  energy(sigma->0) =    -1158.85502648


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(   9)  ---------------------------------------


    POTLOK:  cpu time    0.8508: real time    0.8516
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time    7.8639: real time    7.8671
    CORREC:  cpu time    3.6462: real time    3.6597
    CHARGE:  cpu time    1.0843: real time    1.0849
    --------------------------------------------
      LOOP:  cpu time   13.4837: real time   13.5014

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2830655E-03  (-0.1173339E-03)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6779277 magnetization      -0.7374127

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72385.09878885
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42707914
  PAW double counting   =     68937.00075816   -69915.06097437
  entropy T*S    EENTRO =        -0.00253088
  eigenvalues    EBANDS =     -7839.97398597
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85655382 eV

  energy without entropy =    -1158.85402293  energy(sigma->0) =    -1158.85528838


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  10)  ---------------------------------------


    POTLOK:  cpu time    0.8570: real time    0.8574
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    7.8795: real time    7.8960
    CORREC:  cpu time    3.6237: real time    3.6262
    CHARGE:  cpu time    1.0807: real time    1.0811
    --------------------------------------------
      LOOP:  cpu time   13.4788: real time   13.4986

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1927681E-03  (-0.7058599E-04)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6773883 magnetization      -0.7378956

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.90247962
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42444622
  PAW double counting   =     68936.86341123   -69914.90317328
  entropy T*S    EENTRO =        -0.00256572
  eigenvalues    EBANDS =     -7840.18826685
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85674659 eV

  energy without entropy =    -1158.85418087  energy(sigma->0) =    -1158.85546373


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  11)  ---------------------------------------


    POTLOK:  cpu time    0.8537: real time    0.8567
    SETDIJ:  cpu time    0.0383: real time    0.0383
    TRIAL :  cpu time    8.0031: real time    8.0082
    CORREC:  cpu time    3.6211: real time    3.6242
    CHARGE:  cpu time    1.0762: real time    1.0768
    --------------------------------------------
      LOOP:  cpu time   13.5935: real time   13.6049

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1066004E-03  (-0.3261519E-04)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6770533 magnetization      -0.7381913

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.73719131
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42222043
  PAW double counting   =     68936.74695012   -69914.76930747
  entropy T*S    EENTRO =        -0.00258533
  eigenvalues    EBANDS =     -7840.36880584
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85685319 eV

  energy without entropy =    -1158.85426785  energy(sigma->0) =    -1158.85556052


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  12)  ---------------------------------------


    POTLOK:  cpu time    0.8540: real time    0.8546
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    7.9123: real time    7.9245
    CORREC:  cpu time    3.6168: real time    3.6199
    CHARGE:  cpu time    1.0807: real time    1.0815
    --------------------------------------------
      LOOP:  cpu time   13.5022: real time   13.5185

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.4322428E-04  (-0.8142677E-05)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6769978 magnetization      -0.7382317

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.63738512
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42086527
  PAW double counting   =     68936.67518458   -69914.68666865
  entropy T*S    EENTRO =        -0.00258555
  eigenvalues    EBANDS =     -7840.47815376
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85689641 eV

  energy without entropy =    -1158.85431086  energy(sigma->0) =    -1158.85560363


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  13)  ---------------------------------------


    POTLOK:  cpu time    0.9275: real time    0.9278
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    7.8663: real time    7.8708
    CORREC:  cpu time    3.6344: real time    3.6359
    CHARGE:  cpu time    1.0917: real time    1.0923
    --------------------------------------------
      LOOP:  cpu time   13.5578: real time   13.5648

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.8893912E-05  (-0.7875990E-06)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6770510 magnetization      -0.7381719

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.62521970
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42068923
  PAW double counting   =     68936.66425919   -69914.67382146
  entropy T*S    EENTRO =        -0.00257937
  eigenvalues    EBANDS =     -7840.49207362
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85690530 eV

  energy without entropy =    -1158.85432594  energy(sigma->0) =    -1158.85561562


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  14)  ---------------------------------------


    POTLOK:  cpu time    0.8530: real time    0.8534
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time    7.8485: real time    7.8608
    CORREC:  cpu time    3.6153: real time    3.6184
    CHARGE:  cpu time    1.0774: real time    1.0781
    --------------------------------------------
      LOOP:  cpu time   13.4323: real time   13.4488

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7548806E-06  (-0.1287304E-05)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6769617 magnetization      -0.7381946

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.64540979
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42096122
  PAW double counting   =     68936.67668658   -69914.68782021
  entropy T*S    EENTRO =        -0.00257463
  eigenvalues    EBANDS =     -7840.47059109
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85690606 eV

  energy without entropy =    -1158.85433143  energy(sigma->0) =    -1158.85561875


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  15)  ---------------------------------------


    POTLOK:  cpu time    0.8519: real time    0.8525
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    7.9292: real time    7.9367
    CORREC:  cpu time    3.6409: real time    3.6442
    CHARGE:  cpu time    1.0751: real time    1.0764
    --------------------------------------------
      LOOP:  cpu time   13.5355: real time   13.5478

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1257271E-05  (-0.1370566E-05)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6767933 magnetization      -0.7382709

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.63229592
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42081301
  PAW double counting   =     68936.66101795   -69914.66867291
  entropy T*S    EENTRO =        -0.00257150
  eigenvalues    EBANDS =     -7840.48704142
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85690732 eV

  energy without entropy =    -1158.85433581  energy(sigma->0) =    -1158.85562157


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  16)  ---------------------------------------


    POTLOK:  cpu time    0.8584: real time    0.8588
    SETDIJ:  cpu time    0.0375: real time    0.0376
    TRIAL :  cpu time    7.8695: real time    7.8772
    CORREC:  cpu time    3.6492: real time    3.6623
    CHARGE:  cpu time    1.1392: real time    1.1402
    --------------------------------------------
      LOOP:  cpu time   13.5546: real time   13.5769

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1374268E-05  (-0.2646942E-05)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6767114 magnetization      -0.7382108

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.59774081
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42039128
  PAW double counting   =     68936.62931081   -69914.63078369
  entropy T*S    EENTRO =        -0.00254838
  eigenvalues    EBANDS =     -7840.52736139
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85690869 eV

  energy without entropy =    -1158.85436031  energy(sigma->0) =    -1158.85563450


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  17)  ---------------------------------------


    POTLOK:  cpu time    0.8533: real time    0.8545
    SETDIJ:  cpu time    0.0372: real time    0.0372
    TRIAL :  cpu time    7.8802: real time    7.8862
    CORREC:  cpu time    3.6845: real time    3.6881
    CHARGE:  cpu time    1.1066: real time    1.1076
    --------------------------------------------
      LOOP:  cpu time   13.5625: real time   13.5744

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.2379245E-05  (-0.1387457E-05)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6766365 magnetization      -0.7382305

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.60575246
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42057608
  PAW double counting   =     68936.62102229   -69914.61845069
  entropy T*S    EENTRO =        -0.00253934
  eigenvalues    EBANDS =     -7840.52360452
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85691107 eV

  energy without entropy =    -1158.85437173  energy(sigma->0) =    -1158.85564140


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  18)  ---------------------------------------


    POTLOK:  cpu time    0.9009: real time    0.9017
    SETDIJ:  cpu time    0.0373: real time    0.0373
    TRIAL :  cpu time    7.7684: real time    7.7752
    CORREC:  cpu time    3.6474: real time    3.6501
    CHARGE:  cpu time    1.0898: real time    1.0905
    --------------------------------------------
      LOOP:  cpu time   13.4448: real time   13.4555

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1392553E-05  (-0.1067106E-05)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6766941 magnetization      -0.7382134

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.59700985
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42049632
  PAW double counting   =     68936.60911830   -69914.60357034
  entropy T*S    EENTRO =        -0.00253321
  eigenvalues    EBANDS =     -7840.53525415
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85691246 eV

  energy without entropy =    -1158.85437926  energy(sigma->0) =    -1158.85564586


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  19)  ---------------------------------------


    POTLOK:  cpu time    0.9435: real time    0.9505
    SETDIJ:  cpu time    0.0374: real time    0.0374
    TRIAL :  cpu time    7.7807: real time    7.7924
    CORREC:  cpu time    3.6868: real time    3.6913
    CHARGE:  cpu time    1.0844: real time    1.0847
    --------------------------------------------
      LOOP:  cpu time   13.5333: real time   13.5570

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.1083878E-05  (-0.8034708E-06)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6768741 magnetization      -0.7380989

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.61092209
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42071475
  PAW double counting   =     68936.62173121   -69914.61821476
  entropy T*S    EENTRO =        -0.00252150
  eigenvalues    EBANDS =     -7840.51953607
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85691355 eV

  energy without entropy =    -1158.85439205  energy(sigma->0) =    -1158.85565280


--------------------------------------------------------------------------------------------------------




----------------------------------------- Iteration    1(  20)  ---------------------------------------


    POTLOK:  cpu time    0.8597: real time    0.8610
    SETDIJ:  cpu time    0.0374: real time    0.0375
    TRIAL :  cpu time    7.9131: real time    7.9187
    CORREC:  cpu time    3.6328: real time    3.6349
    CHARGE:  cpu time    1.0901: real time    1.1220
    --------------------------------------------
      LOOP:  cpu time   13.5338: real time   13.5748

 eigenvalue-minimisations  :     0
 total energy-change (2. order) :-0.7553026E-06  (-0.6212663E-06)
 number of electron     734.0000020 magnetization      -1.9999989
 augmentation part      112.6769638 magnetization      -0.7380691

 Free energy of the ion-electron system (eV)
  ---------------------------------------------------
  alpha Z        PSCENC =       540.26600917
  Ewald energy   TEWEN  =     31459.48906859
  -Hartree energ DENC   =    -72384.65827306
  -exchange      EXHF   =         0.00000000
  -V(xc)+E(xc)   XCENC  =      2835.42139192
  PAW double counting   =     68936.66000815   -69914.66257322
  entropy T*S    EENTRO =        -0.00251650
  eigenvalues    EBANDS =     -7840.46679320
  atomic energy  EATOM  =     45209.09676885
  ---------------------------------------------------
  free energy    TOTEN  =     -1158.85691430 eV

  energy without entropy =    -1158.85439780  energy(sigma->0) =    -1158.85565605


--------------------------------------------------------------------------------------------------------


  average scaling for gradient   0.8010


 average (electrostatic) potential at core
  the test charge radii are     0.9791  0.5201  0.6991  0.7215
  (the norm of the test charge is              1.0000)
       1 -93.9503       2 -93.9505       3 -93.9612       4 -93.9554       5 -93.9502
       6 -93.9469       7 -93.9267       8 -93.9267       9 -94.2738      10 -94.3044
      11 -94.2953      12 -95.5475      13 -40.2702      14 -40.2673      15 -40.2521
      16 -40.2541      17 -40.2813      18 -40.2582      19 -40.2431      20 -40.2400
      21 -40.2774      22 -40.2787      23 -40.2750      24 -40.2699      25 -40.1392
      26 -40.2563      27 -40.2777      28 -40.2777      29 -40.2865      30 -40.1531
      31 -40.1607      32 -40.2846      33 -40.2554      34 -40.2527      35 -40.2785
      36 -40.1480      37 -38.5678      38 -38.7741      39 -38.7346      40 -38.7365
      41 -60.0225      42 -60.0313      43 -60.0308      44 -60.0309      45 -60.0386
      46 -60.0349      47 -60.0221      48 -60.0115      49 -60.0366      50 -60.0323
      51 -60.0205      52 -60.0170      53 -59.9202      54 -59.9282      55 -60.0251
      56 -60.0266      57 -60.0300      58 -60.0187      59 -59.9179      60 -59.9205
      61 -59.9383      62 -59.9380      63 -59.9192      64 -59.9166      65 -57.5641
      66 -57.5840      67 -57.5851      68 -57.5818      69 -57.6082      70 -57.6040
      71 -57.5574      72 -57.5355      73 -57.6054      74 -57.6015      75 -57.5804
      76 -57.5814      77 -57.5215      78 -57.5393      79 -57.6052      80 -57.6003
      81 -57.5820      82 -57.5609      83 -57.5351      84 -57.5364      85 -57.5687
      86 -57.5650      87 -57.5118      88 -57.5100      89 -57.3773      90 -57.3750
      91 -57.3691      92 -57.3616      93 -57.3976      94 -57.3937      95 -57.3424
      96 -57.3394      97 -57.3982      98 -57.3938      99 -57.3845     100 -57.3852
     101 -57.2812     102 -57.3476     103 -57.4000     104 -57.3951     105 -57.3832
     106 -57.3123     107 -57.3146     108 -57.3849     109 -57.3650     110 -57.3660
     111 -57.3686     112 -57.2977     113 -55.1027     114 -79.0254     115 -79.0207
     116 -79.0174     117 -79.0229     118 -79.0222     119 -79.0162     120 -79.0244
     121 -79.0193     122 -79.0226     123 -79.0130     124 -79.0132     125 -79.0069
     126 -78.8743     127 -78.8729     128 -79.0077     129 -79.0040     130 -79.0102
     131 -79.0247     132 -79.0412     133 -78.6776     134 -78.8914     135 -78.8691
     136 -79.0550     137 -78.6950     138 -79.0214     139 -79.0305     140 -79.0244
     141 -79.0092     142 -79.0132     143 -79.0246     144 -79.0275     145 -79.0178
     146 -79.0029     147 -79.0072     148 -79.0249     149 -79.0213     150 -78.6936
     151 -79.0443     152 -79.0199     153 -79.0171     154 -79.0018     155 -79.0080
     156 -78.8701     157 -78.8891     158 -78.6790     159 -79.0416     160 -78.8735
     161 -78.8847     162 -78.2173
 
 
 
 E-fermi :  -2.5065     XC(G=0):  -4.2286     alpha+bet : -3.0889


 spin component 1

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5856      1.00000
      2     -25.5835      1.00000
      3     -25.5827      1.00000
      4     -25.5694      1.00000
      5     -25.4939      1.00000
      6     -25.4483      1.00000
      7     -25.3743      1.00000
      8     -25.3704      1.00000
      9     -25.3702      1.00000
     10     -25.3595      1.00000
     11     -25.3331      1.00000
     12     -25.3325      1.00000
     13     -25.3297      1.00000
     14     -25.3185      1.00000
     15     -25.2952      1.00000
     16     -25.2710      1.00000
     17     -25.2491      1.00000
     18     -25.2255      1.00000
     19     -25.2247      1.00000
     20     -25.2224      1.00000
     21     -25.2224      1.00000
     22     -25.2121      1.00000
     23     -25.1687      1.00000
     24     -25.1161      1.00000
     25     -23.3473      1.00000
     26     -23.3453      1.00000
     27     -23.3461      1.00000
     28     -23.3313      1.00000
     29     -23.2321      1.00000
     30     -23.1725      1.00000
     31     -23.1398      1.00000
     32     -23.1361      1.00000
     33     -23.1352      1.00000
     34     -23.1244      1.00000
     35     -23.0991      1.00000
     36     -23.1018      1.00000
     37     -23.0929      1.00000
     38     -23.0851      1.00000
     39     -23.0361      1.00000
     40     -23.0305      1.00000
     41     -23.0299      1.00000
     42     -23.0286      1.00000
     43     -23.0173      1.00000
     44     -23.0172      1.00000
     45     -22.9819      1.00000
     46     -22.9587      1.00000
     47     -22.9484      1.00000
     48     -22.8848      1.00000
     49     -19.9489      1.00000
     50     -19.9379      1.00000
     51     -19.9342      1.00000
     52     -19.9292      1.00000
     53     -19.9188      1.00000
     54     -19.9129      1.00000
     55     -19.9077      1.00000
     56     -19.9012      1.00000
     57     -18.9850      1.00000
     58     -17.4904      1.00000
     59     -17.4852      1.00000
     60     -17.4648      1.00000
     61     -17.4521      1.00000
     62     -17.4412      1.00000
     63     -17.4389      1.00000
     64     -17.4344      1.00000
     65     -17.4321      1.00000
     66     -17.4250      1.00000
     67     -17.4211      1.00000
     68     -17.4173      1.00000
     69     -17.4079      1.00000
     70     -17.4044      1.00000
     71     -17.3957      1.00000
     72     -17.3857      1.00000
     73     -17.3794      1.00000
     74     -14.4004      1.00000
     75     -14.3988      1.00000
     76     -14.3766      1.00000
     77     -14.3534      1.00000
     78     -14.3333      1.00000
     79     -14.2738      1.00000
     80     -14.2713      1.00000
     81     -14.2565      1.00000
     82     -14.2536      1.00000
     83     -14.2464      1.00000
     84     -14.2431      1.00000
     85     -14.2345      1.00000
     86     -14.2297      1.00000
     87     -14.2210      1.00000
     88     -14.2072      1.00000
     89     -14.2002      1.00000
     90     -14.0627      1.00000
     91     -14.0492      1.00000
     92     -13.7780      1.00000
     93     -13.7580      1.00000
     94     -13.7265      1.00000
     95     -13.6804      1.00000
     96     -13.6570      1.00000
     97     -13.6401      1.00000
     98     -13.6180      1.00000
     99     -11.9123      1.00000
    100     -11.8914      1.00000
    101     -11.7704      1.00000
    102     -11.7524      1.00000
    103     -11.7310      1.00000
    104     -11.5282      1.00000
    105     -11.5220      1.00000
    106     -11.5041      1.00000
    107     -11.4869      1.00000
    108     -11.4621      1.00000
    109     -11.4431      1.00000
    110     -11.4394      1.00000
    111     -11.4286      1.00000
    112     -11.4139      1.00000
    113     -11.3949      1.00000
    114     -11.3697      1.00000
    115     -11.2600      1.00000
    116     -11.2568      1.00000
    117     -11.2161      1.00000
    118     -11.1139      1.00000
    119     -10.9707      1.00000
    120     -10.9514      1.00000
    121     -10.9419      1.00000
    122     -10.9392      1.00000
    123     -10.9253      1.00000
    124     -10.9216      1.00000
    125     -10.9069      1.00000
    126     -10.9040      1.00000
    127     -10.8764      1.00000
    128     -10.7700      1.00000
    129     -10.7554      1.00000
    130     -10.6753      1.00000
    131     -10.6485      1.00000
    132     -10.6375      1.00000
    133     -10.6075      1.00000
    134     -10.3727      1.00000
    135     -10.3448      1.00000
    136     -10.3123      1.00000
    137     -10.2304      1.00000
    138     -10.1257      1.00000
    139     -10.0943      1.00000
    140     -10.0803      1.00000
    141     -10.0718      1.00000
    142     -10.0604      1.00000
    143     -10.0205      1.00000
    144     -10.0144      1.00000
    145      -9.9724      1.00000
    146      -9.9578      1.00000
    147      -9.9567      1.00000
    148      -9.9004      1.00000
    149      -9.8757      1.00000
    150      -9.8629      1.00000
    151      -9.7871      1.00000
    152      -9.7732      1.00000
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    162      -9.6950      1.00000
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    455       3.5105      0.00000
    456       3.6027      0.00000

 spin component 2

 k-point     1 :       0.0000    0.0000    0.0000
  band No.  band energies     occupation 
      1     -25.5854      1.00000
      2     -25.5836      1.00000
      3     -25.5827      1.00000
      4     -25.5693      1.00000
      5     -25.5087      1.00000
      6     -25.4512      1.00000
      7     -25.3744      1.00000
      8     -25.3728      1.00000
      9     -25.3722      1.00000
     10     -25.3599      1.00000
     11     -25.3330      1.00000
     12     -25.3282      1.00000
     13     -25.3284      1.00000
     14     -25.3172      1.00000
     15     -25.3115      1.00000
     16     -25.2848      1.00000
     17     -25.2534      1.00000
     18     -25.2289      1.00000
     19     -25.2255      1.00000
     20     -25.2237      1.00000
     21     -25.2219      1.00000
     22     -25.2117      1.00000
     23     -25.1801      1.00000
     24     -25.1241      1.00000
     25     -23.3476      1.00000
     26     -23.3468      1.00000
     27     -23.3454      1.00000
     28     -23.3318      1.00000
     29     -23.2607      1.00000
     30     -23.1773      1.00000
     31     -23.1414      1.00000
     32     -23.1439      1.00000
     33     -23.1359      1.00000
     34     -23.1281      1.00000
     35     -23.0971      1.00000
     36     -23.0934      1.00000
     37     -23.0917      1.00000
     38     -23.0806      1.00000
     39     -23.0653      1.00000
     40     -23.0412      1.00000
     41     -23.0299      1.00000
     42     -23.0281      1.00000
     43     -23.0283      1.00000
     44     -23.0163      1.00000
     45     -22.9830      1.00000
     46     -22.9697      1.00000
     47     -22.9642      1.00000
     48     -22.8913      1.00000
     49     -21.0764      1.00000
     50     -19.9487      1.00000
     51     -19.9373      1.00000
     52     -19.9349      1.00000
     53     -19.9308      1.00000
     54     -19.9199      1.00000
     55     -19.9142      1.00000
     56     -19.9112      1.00000
     57     -19.9049      1.00000
     58     -17.4903      1.00000
     59     -17.4855      1.00000
     60     -17.4647      1.00000
     61     -17.4525      1.00000
     62     -17.4406      1.00000
     63     -17.4402      1.00000
     64     -17.4382      1.00000
     65     -17.4365      1.00000
     66     -17.4227      1.00000
     67     -17.4216      1.00000
     68     -17.4167      1.00000
     69     -17.4114      1.00000
     70     -17.4055      1.00000
     71     -17.4032      1.00000
     72     -17.3939      1.00000
     73     -17.3867      1.00000
     74     -14.4004      1.00000
     75     -14.3990      1.00000
     76     -14.3768      1.00000
     77     -14.3536      1.00000
     78     -14.3448      1.00000
     79     -14.2729      1.00000
     80     -14.2684      1.00000
     81     -14.2594      1.00000
     82     -14.2555      1.00000
     83     -14.2481      1.00000
     84     -14.2458      1.00000
     85     -14.2374      1.00000
     86     -14.2360      1.00000
     87     -14.2212      1.00000
     88     -14.2116      1.00000
     89     -14.2008      1.00000
     90     -14.0766      1.00000
     91     -14.0567      1.00000
     92     -13.7756      1.00000
     93     -13.7597      1.00000
     94     -13.7396      1.00000
     95     -13.6757      1.00000
     96     -13.6601      1.00000
     97     -13.6472      1.00000
     98     -13.6319      1.00000
     99     -11.9138      1.00000
    100     -11.8910      1.00000
    101     -11.7761      1.00000
    102     -11.7522      1.00000
    103     -11.7246      1.00000
    104     -11.5254      1.00000
    105     -11.5208      1.00000
    106     -11.5067      1.00000
    107     -11.4854      1.00000
    108     -11.4664      1.00000
    109     -11.4534      1.00000
    110     -11.4411      1.00000
    111     -11.4347      1.00000
    112     -11.4216      1.00000
    113     -11.4020      1.00000
    114     -11.3640      1.00000
    115     -11.2642      1.00000
    116     -11.2591      1.00000
    117     -11.2360      1.00000
    118     -11.1185      1.00000
    119     -10.9685      1.00000
    120     -10.9521      1.00000
    121     -10.9421      1.00000
    122     -10.9375      1.00000
    123     -10.9297      1.00000
    124     -10.9247      1.00000
    125     -10.9062      1.00000
    126     -10.9036      1.00000
    127     -10.8732      1.00000
    128     -10.8181      1.00000
    129     -10.7731      1.00000
    130     -10.6696      1.00000
    131     -10.6528      1.00000
    132     -10.6451      1.00000
    133     -10.6280      1.00000
    134     -10.3861      1.00000
    135     -10.3609      1.00000
    136     -10.3227      1.00000
    137     -10.2535      1.00000
    138     -10.1197      1.00000
    139     -10.0935      1.00000
    140     -10.0833      1.00000
    141     -10.0696      1.00000
    142     -10.0586      1.00000
    143     -10.0441      1.00000
    144     -10.0279      1.00000
    145      -9.9898      1.00000
    146      -9.9801      1.00000
    147      -9.9582      1.00000
    148      -9.9006      1.00000
    149      -9.8753      1.00000
    150      -9.8642      1.00000
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    157      -9.7343      1.00000
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    159      -9.7207      1.00000
    160      -9.7182      1.00000
    161      -9.7150      1.00000
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    167      -9.6577      1.00000
    168      -9.6512      1.00000
    169      -9.6396      1.00000
    170      -9.6230      1.00000
    171      -9.5721      1.00000
    172      -9.5605      1.00000
    173      -9.5378      1.00000
    174      -9.4975      1.00000
    175      -9.4807      1.00000
    176      -9.4593      1.00000
    177      -9.4461      1.00000
    178      -9.3383      1.00000
    179      -9.3201      1.00000
    180      -9.3149      1.00000
    181      -9.1817      1.00000
    182      -9.1713      1.00000
    183      -9.1605      1.00000
    184      -9.1560      1.00000
    185      -9.1359      1.00000
    186      -9.1268      1.00000
    187      -9.1030      1.00000
    188      -9.0952      1.00000
    189      -9.0442      1.00000
    190      -9.0217      1.00000
    191      -8.9988      1.00000
    192      -8.9949      1.00000
    193      -8.9941      1.00000
    194      -8.9771      1.00000
    195      -8.9657      1.00000
    196      -8.9417      1.00000
    197      -8.8172      1.00000
    198      -8.8081      1.00000
    199      -8.7918      1.00000
    200      -8.5221      1.00000
    201      -8.5127      1.00000
    202      -8.4931      1.00000
    203      -8.0542      1.00000
    204      -7.6373      1.00000
    205      -7.5470      1.00000
    206      -7.5295      1.00000
    207      -7.5230      1.00000
    208      -7.5103      1.00000
    209      -7.5024      1.00000
    210      -7.4727      1.00000
    211      -7.4613      1.00000
    212      -7.4251      1.00000
    213      -7.3692      1.00000
    214      -7.3430      1.00000
    215      -7.3365      1.00000
    216      -7.3237      1.00000
    217      -7.3078      1.00000
    218      -7.2518      1.00000
    219      -7.2473      1.00000
    220      -7.2384      1.00000
    221      -7.2349      1.00000
    222      -7.2310      1.00000
    223      -7.2229      1.00000
    224      -7.2185      1.00000
    225      -7.2061      1.00000
    226      -7.1742      1.00000
    227      -7.1710      1.00000
    228      -7.1625      1.00000
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    232      -7.1121      1.00000
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    235      -7.0883      1.00000
    236      -7.0880      1.00000
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    238      -7.0651      1.00000
    239      -6.8337      1.00000
    240      -6.7737      1.00000
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    242      -6.6737      1.00000
    243      -6.6551      1.00000
    244      -6.6406      1.00000
    245      -6.6282      1.00000
    246      -6.6188      1.00000
    247      -6.5130      1.00000
    248      -6.5000      1.00000
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    250      -6.4036      1.00000
    251      -6.3877      1.00000
    252      -6.3475      1.00000
    253      -6.3373      1.00000
    254      -6.1547      1.00000
    255      -6.0256      1.00000
    256      -5.9858      1.00000
    257      -5.9710      1.00000
    258      -5.9678      1.00000
    259      -5.9493      1.00000
    260      -5.9175      1.00000
    261      -5.9152      1.00000
    262      -5.9161      1.00000
    263      -5.9017      1.00000
    264      -5.8912      1.00000
    265      -5.8873      1.00000
    266      -5.8784      1.00000
    267      -5.8584      1.00000
    268      -5.8457      1.00000
    269      -5.8404      1.00000
    270      -5.8336      1.00000
    271      -5.8238      1.00000
    272      -5.8065      1.00000
    273      -5.7764      1.00000
    274      -5.7621      1.00000
    275      -5.7592      1.00000
    276      -5.7614      1.00000
    277      -5.7529      1.00000
    278      -5.7481      1.00000
    279      -5.7458      1.00000
    280      -5.7395      1.00000
    281      -5.7192      1.00000
    282      -5.6929      1.00000
    283      -5.6842      1.00000
    284      -5.6316      1.00000
    285      -5.6301      1.00000
    286      -5.6019      1.00000
    287      -5.5881      1.00000
    288      -5.4099      1.00000
    289      -5.3986      1.00000
    290      -5.3921      1.00000
    291      -5.3805      1.00000
    292      -5.3695      1.00000
    293      -5.3588      1.00000
    294      -5.3447      1.00000
    295      -5.3277      1.00000
    296      -5.2830      1.00000
    297      -5.2343      1.00000
    298      -5.2297      1.00000
    299      -5.2159      1.00000
    300      -5.2011      1.00000
    301      -5.1769      1.00000
    302      -5.1024      1.00000
    303      -5.0721      1.00000
    304      -5.0661      1.00000
    305      -5.0608      1.00000
    306      -5.0429      1.00000
    307      -5.0199      1.00000
    308      -4.9960      1.00000
    309      -4.9443      1.00000
    310      -4.8828      1.00000
    311      -4.8764      1.00000
    312      -4.8680      1.00000
    313      -4.8118      1.00000
    314      -4.7954      1.00000
    315      -4.7869      1.00000
    316      -4.7774      1.00000
    317      -4.7664      1.00000
    318      -4.7619      1.00000
    319      -4.7591      1.00000
    320      -4.7472      1.00000
    321      -4.7371      1.00000
    322      -4.6935      1.00000
    323      -4.6037      1.00000
    324      -4.6137      1.00000
    325      -4.5981      1.00000
    326      -4.5739      1.00000
    327      -4.5422      1.00000
    328      -4.4960      1.00000
    329      -4.4573      1.00000
    330      -4.1875      1.00000
    331      -4.0761      1.00000
    332      -4.0584      1.00000
    333      -4.0523      1.00000
    334      -4.0438      1.00000
    335      -4.0277      1.00000
    336      -3.9328      1.00000
    337      -3.8610      1.00000
    338      -3.8255      1.00000
    339      -3.8234      1.00000
    340      -3.8195      1.00000
    341      -3.8319      1.00000
    342      -3.8178      1.00000
    343      -3.8254      1.00000
    344      -3.8105      1.00000
    345      -3.8072      1.00000
    346      -3.8047      1.00000
    347      -3.7974      1.00000
    348      -3.7193      1.00000
    349      -3.4728      1.00000
    350      -3.4710      1.00000
    351      -3.4782      1.00000
    352      -3.4521      1.00000
    353      -3.3049      1.00000
    354      -3.2727      1.00000
    355      -3.2667      1.00000
    356      -3.2469      1.00000
    357      -3.1360      1.00000
    358      -3.1333      1.00000
    359      -3.1369      1.00000
    360      -3.1335      1.00000
    361      -3.1326      1.00000
    362      -3.1353      1.00000
    363      -3.1144      1.00000
    364      -3.1092      1.00000
    365      -2.5628      1.00000
    366      -2.5619      1.00000
    367      -2.5662      1.00000
    368      -2.5407      1.00000
    369      -2.2972      0.00000
    370      -1.8776      0.00000
    371      -1.8700      0.00000
    372      -1.8682      0.00000
    373      -1.8524      0.00000
    374      -1.8312      0.00000
    375      -1.6297      0.00000
    376      -1.6062      0.00000
    377      -1.5620      0.00000
    378      -1.5373      0.00000
    379      -1.4735      0.00000
    380      -1.1607      0.00000
    381      -0.7610      0.00000
    382      -0.7564      0.00000
    383      -0.7488      0.00000
    384      -0.7244      0.00000
    385      -0.7147      0.00000
    386      -0.7121      0.00000
    387      -0.7076      0.00000
    388      -0.6965      0.00000
    389      -0.6857      0.00000
    390      -0.6796      0.00000
    391      -0.6673      0.00000
    392      -0.6577      0.00000
    393      -0.6497      0.00000
    394      -0.5442      0.00000
    395      -0.5284      0.00000
    396      -0.5069      0.00000
    397       0.2379      0.00000
    398       0.2447      0.00000
    399       0.3099      0.00000
    400       0.3385      0.00000
    401       0.3701      0.00000
    402       0.5358      0.00000
    403       0.5579      0.00000
    404       0.5903      0.00000
    405       1.2923      0.00000
    406       1.7412      0.00000
    407       1.9542      0.00000
    408       1.9620      0.00000
    409       2.0021      0.00000
    410       2.0283      0.00000
    411       2.0519      0.00000
    412       2.0716      0.00000
    413       2.1015      0.00000
    414       2.1884      0.00000
    415       2.1950      0.00000
    416       2.2049      0.00000
    417       2.2390      0.00000
    418       2.2546      0.00000
    419       2.3087      0.00000
    420       2.4658      0.00000
    421       2.4887      0.00000
    422       2.5083      0.00000
    423       2.5130      0.00000
    424       2.5193      0.00000
    425       2.5608      0.00000
    426       2.5702      0.00000
    427       2.5876      0.00000
    428       2.5941      0.00000
    429       2.6021      0.00000
    430       2.6082      0.00000
    431       2.6237      0.00000
    432       2.6411      0.00000
    433       2.6894      0.00000
    434       2.6993      0.00000
    435       2.7052      0.00000
    436       2.7136      0.00000
    437       2.7341      0.00000
    438       2.8487      0.00000
    439       2.8597      0.00000
    440       2.8882      0.00000
    441       2.9346      0.00000
    442       2.9548      0.00000
    443       2.9872      0.00000
    444       3.0505      0.00000
    445       3.0594      0.00000
    446       3.1527      0.00000
    447       3.2155      0.00000
    448       3.2345      0.00000
    449       3.2839      0.00000
    450       3.3094      0.00000
    451       3.3673      0.00000
    452       3.3862      0.00000
    453       3.4169      0.00000
    454       3.4502      0.00000
    455       3.4661      0.00000
    456       3.4992      0.00000


--------------------------------------------------------------------------------------------------------


 soft charge-density along one line, spin component           1
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 soft charge-density along one line, spin component           2
         0         1         2         3         4         5         6         7         8         9
 total charge-density along one line
 
 pseudopotential strength for first ion, spin component:           1
 -8.566  -0.003   0.003  -0.003  -0.001  -8.911  -0.003   0.003
 -0.003  -9.127  -0.120  -0.005   0.031  -0.003  -9.446  -0.114
  0.003  -0.120  -9.327  -0.006  -0.267   0.003  -0.114  -9.637
 -0.003  -0.005  -0.006  -8.569  -0.003  -0.002  -0.005  -0.006
 -0.001   0.031  -0.267  -0.003  -8.469  -0.001   0.031  -0.254
 -8.911  -0.003   0.003  -0.002  -0.001  -9.199  -0.003   0.003
 -0.003  -9.446  -0.114  -0.005   0.031  -0.003  -9.709  -0.109
  0.003  -0.114  -9.637  -0.006  -0.254   0.003  -0.109  -9.890
 -0.002  -0.005  -0.006  -8.913  -0.003  -0.002  -0.005  -0.006
 -0.001   0.031  -0.254  -0.003  -8.816  -0.001   0.030  -0.242
  0.001   0.014   0.086   0.001  -0.070   0.001   0.014   0.084
  0.002   0.025   0.150   0.002  -0.122   0.002   0.025   0.147
 -0.008   0.000  -0.000  -0.000  -0.000  -0.008   0.000  -0.000
 -0.000   0.000   0.000  -0.010  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.004   0.000  -0.008   0.000  -0.000   0.003
 -0.008   0.000  -0.000  -0.000  -0.000  -0.007   0.000  -0.000
 -0.000   0.000   0.000  -0.010  -0.000  -0.000   0.000   0.000
  0.000  -0.000   0.003   0.000  -0.008   0.000  -0.000   0.003
 pseudopotential strength for first ion, spin component:           2
 -8.578  -0.002   0.006  -0.002   0.004  -8.922  -0.002   0.006
 -0.002  -9.138  -0.035  -0.004  -0.114  -0.002  -9.456  -0.033
  0.006  -0.035  -8.932  -0.001  -0.493   0.006  -0.033  -9.258
 -0.002  -0.004  -0.001  -8.576  -0.004  -0.002  -0.004  -0.001
  0.004  -0.114  -0.493  -0.004  -8.911   0.003  -0.109  -0.470
 -8.922  -0.002   0.006  -0.002   0.003  -9.208  -0.002   0.006
 -0.002  -9.456  -0.033  -0.004  -0.109  -0.002  -9.718  -0.031
  0.006  -0.033  -9.258  -0.001  -0.470   0.006  -0.031  -9.528
 -0.002  -0.004  -0.001  -8.921  -0.004  -0.002  -0.003  -0.001
  0.003  -0.109  -0.470  -0.004  -9.240   0.003  -0.104  -0.449
  0.001  -0.013   0.017   0.001  -0.108   0.001  -0.013   0.016
  0.002  -0.024   0.029   0.001  -0.188   0.002  -0.023   0.027
 -0.010   0.000  -0.000   0.000  -0.000  -0.009   0.000  -0.000
  0.000   0.000   0.000  -0.008  -0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000  -0.006   0.000   0.000   0.004
 -0.010   0.000  -0.000   0.000  -0.000  -0.009   0.000  -0.000
  0.000   0.000   0.000  -0.008  -0.000   0.000   0.000   0.000
  0.000   0.000   0.005   0.000  -0.006   0.000   0.000   0.004
 total augmentation occupancy for first ion, spin component:           1
  4.293   0.007  -0.001   0.012  -0.011  -1.776  -0.001   0.007  -0.012   0.025  -0.027   0.004  -0.179   0.005   0.000   0.004
  0.007   5.509  -0.153   0.007  -0.134  -0.001  -3.229  -0.705  -0.014  -0.351  -0.037   0.013   0.005   0.002   0.010  -0.001
 -0.001  -0.153   5.013   0.008  -0.004   0.007  -0.704  -4.703  -0.030  -0.796  -1.085   0.181  -0.001   0.003   0.075   0.000
  0.012   0.007   0.008   4.280  -0.005  -0.012  -0.014  -0.030  -1.762  -0.000  -0.022   0.003   0.005  -0.153   0.001  -0.000
 -0.011  -0.134  -0.004  -0.005   5.039   0.025  -0.352  -0.796  -0.000  -3.795   1.882  -0.314  -0.004  -0.002  -0.119   0.000
 -1.776  -0.001   0.007  -0.012   0.025   1.284  -0.003  -0.011   0.013  -0.034   0.025  -0.005   0.186  -0.004  -0.001  -0.015
 -0.001  -3.229  -0.704  -0.014  -0.352  -0.003   2.820   1.277   0.018   0.674   0.041  -0.013  -0.005  -0.003  -0.009   0.001
  0.007  -0.705  -4.703  -0.030  -0.796  -0.011   1.277   5.627   0.044   1.298   1.024  -0.227   0.001  -0.004  -0.102  -0.000
 -0.012  -0.014  -0.030  -1.762  -0.000   0.013   0.018   0.044   1.270   0.003   0.020  -0.004  -0.004   0.163  -0.001   0.000
  0.025  -0.351  -0.796  -0.000  -3.795  -0.034   0.674   1.298   0.003   4.129  -1.770   0.393   0.004   0.002   0.162  -0.001
 -0.027  -0.037  -1.085  -0.022   1.882   0.025   0.041   1.024   0.020  -1.770   2.514  -0.517  -0.002  -0.003   0.163   0.000
  0.004   0.013   0.181   0.003  -0.314  -0.005  -0.013  -0.227  -0.004   0.393  -0.517   0.135   0.000   0.001  -0.018  -0.000
 -0.179   0.005  -0.001   0.005  -0.004   0.186  -0.005   0.001  -0.004   0.004  -0.002   0.000   0.503   0.004   0.003  -0.092
  0.005   0.002   0.003  -0.153  -0.002  -0.004  -0.003  -0.004   0.163   0.002  -0.003   0.001   0.004   0.504   0.002  -0.001
  0.000   0.010   0.075   0.001  -0.119  -0.001  -0.009  -0.102  -0.001   0.162   0.163  -0.018   0.003   0.002   0.115  -0.001
  0.004  -0.001   0.000  -0.000   0.000  -0.015   0.001  -0.000   0.000  -0.001   0.000  -0.000  -0.092  -0.001  -0.001   0.020
 -0.000  -0.000  -0.000   0.001   0.000   0.000   0.000   0.001  -0.011  -0.000   0.001  -0.000  -0.001  -0.092  -0.000   0.000
 -0.000  -0.000  -0.002  -0.000  -0.000   0.000   0.001   0.009   0.000  -0.011  -0.025   0.004  -0.001  -0.000  -0.016   0.000
 total augmentation occupancy for first ion, spin component:           2
 -0.055   0.008   0.013   0.017   0.021   0.032  -0.006  -0.011  -0.010  -0.013   0.002   0.000  -0.001   0.000  -0.000  -0.000
  0.008   0.002   0.412   0.006  -0.671  -0.004  -0.003  -0.192  -0.003   0.302  -0.108  -0.011  -0.000  -0.000   0.029  -0.000
  0.013   0.412   1.925   0.023  -1.051  -0.004  -0.297  -1.136  -0.013   0.323  -0.260  -0.026  -0.000  -0.000   0.070  -0.000
  0.017   0.006   0.023   0.043  -0.007  -0.010  -0.004  -0.015  -0.025   0.001  -0.002  -0.000   0.000   0.001   0.001   0.000
  0.021  -0.671  -1.051  -0.007  -1.990  -0.012   0.481   0.909   0.007   1.158  -0.158  -0.017  -0.000  -0.000   0.044  -0.000
  0.032  -0.004  -0.004  -0.010  -0.012  -0.009   0.002   0.004   0.003   0.007  -0.001  -0.000   0.001  -0.000   0.000  -0.000
 -0.006  -0.003  -0.297  -0.004   0.481   0.002   0.004   0.135   0.002  -0.208   0.077   0.011   0.000   0.000  -0.021   0.000
 -0.011  -0.192  -1.136  -0.015   0.909   0.004   0.135   0.616   0.007  -0.329   0.185   0.026   0.000   0.000  -0.050   0.000
 -0.010  -0.003  -0.013  -0.025   0.007   0.003   0.002   0.007   0.007  -0.002   0.002   0.000  -0.000  -0.001  -0.001   0.000
 -0.013   0.302   0.323   0.001   1.158   0.007  -0.208  -0.329  -0.002  -0.615   0.113   0.017   0.000   0.000  -0.030   0.000
  0.002  -0.108  -0.260  -0.002  -0.158  -0.001   0.077   0.185   0.002   0.113   0.002  -0.001   0.000  -0.000   0.001  -0.000
  0.000  -0.011  -0.026  -0.000  -0.017  -0.000   0.011   0.026   0.000   0.017  -0.001   0.000   0.000  -0.000  -0.000  -0.000
 -0.001  -0.000  -0.000   0.000  -0.000   0.001   0.000   0.000  -0.000   0.000   0.000   0.000   0.004  -0.002   0.000  -0.002
  0.000  -0.000  -0.000   0.001  -0.000  -0.000   0.000   0.000  -0.001   0.000  -0.000  -0.000  -0.002  -0.004  -0.000   0.001
 -0.000   0.029   0.070   0.001   0.044   0.000  -0.021  -0.050  -0.001  -0.030   0.001  -0.000   0.000  -0.000   0.000  -0.000
 -0.000  -0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000   0.000   0.000  -0.000  -0.000  -0.002   0.001  -0.000   0.001
  0.000   0.000   0.000   0.000  -0.000   0.000  -0.000  -0.000   0.000   0.000  -0.000   0.000   0.001   0.002   0.000  -0.000
 -0.000   0.000   0.001   0.000   0.001   0.000  -0.000  -0.001  -0.000  -0.000  -0.000   0.000  -0.000   0.000  -0.000   0.000


------------------------ aborting loop because EDIFF is reached ----------------------------------------


 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.426   0.514   8.350   9.291
  2        0.427   0.517   8.351   9.295
  3        0.428   0.517   8.351   9.296
  4        0.426   0.513   8.350   9.288
  5        0.427   0.516   8.351   9.294
  6        0.425   0.513   8.350   9.288
  7        0.425   0.511   8.350   9.286
  8        0.425   0.511   8.350   9.286
  9        0.411   0.482   8.304   9.198
 10        0.414   0.488   8.305   9.207
 11        0.455   0.548   8.338   9.341
 12        0.421   0.598   8.120   9.139
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.684
 18        0.635   0.049   0.000   0.684
 19        0.636   0.049   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.684
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.684
 24        0.636   0.049   0.000   0.684
 25        0.635   0.049   0.000   0.684
 26        0.636   0.048   0.000   0.685
 27        0.636   0.049   0.000   0.684
 28        0.636   0.049   0.000   0.684
 29        0.636   0.048   0.000   0.684
 30        0.634   0.049   0.000   0.684
 31        0.635   0.049   0.000   0.684
 32        0.636   0.048   0.000   0.684
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.634   0.049   0.000   0.684
 37        0.633   0.045   0.000   0.679
 38        0.642   0.043   0.000   0.685
 39        0.640   0.043   0.000   0.684
 40        0.640   0.043   0.000   0.684
 41        0.862   1.700   0.000   2.562
 42        0.862   1.699   0.000   2.562
 43        0.862   1.700   0.000   2.562
 44        0.862   1.700   0.000   2.562
 45        0.862   1.699   0.000   2.561
 46        0.862   1.699   0.000   2.561
 47        0.863   1.701   0.000   2.564
 48        0.863   1.702   0.000   2.565
 49        0.862   1.699   0.000   2.561
 50        0.862   1.699   0.000   2.561
 51        0.862   1.700   0.000   2.563
 52        0.862   1.700   0.000   2.562
 53        0.863   1.706   0.000   2.570
 54        0.863   1.706   0.000   2.569
 55        0.862   1.699   0.000   2.561
 56        0.862   1.699   0.000   2.561
 57        0.862   1.700   0.000   2.562
 58        0.863   1.700   0.000   2.563
 59        0.865   1.707   0.000   2.572
 60        0.864   1.706   0.000   2.571
 61        0.863   1.704   0.000   2.567
 62        0.863   1.705   0.000   2.568
 63        0.865   1.709   0.000   2.574
 64        0.865   1.708   0.000   2.573
 65        0.865   1.782   0.000   2.647
 66        0.864   1.778   0.000   2.642
 67        0.865   1.780   0.000   2.645
 68        0.865   1.781   0.000   2.646
 69        0.864   1.777   0.000   2.642
 70        0.864   1.777   0.000   2.641
 71        0.865   1.782   0.000   2.647
 72        0.866   1.785   0.000   2.650
 73        0.864   1.778   0.000   2.642
 74        0.864   1.778   0.000   2.642
 75        0.865   1.781   0.000   2.646
 76        0.865   1.780   0.000   2.644
 77        0.866   1.785   0.000   2.651
 78        0.865   1.781   0.000   2.647
 79        0.864   1.777   0.000   2.641
 80        0.864   1.778   0.000   2.643
 81        0.864   1.779   0.000   2.643
 82        0.865   1.782   0.000   2.647
 83        0.866   1.780   0.000   2.646
 84        0.866   1.779   0.000   2.645
 85        0.865   1.780   0.000   2.645
 86        0.865   1.781   0.000   2.646
 87        0.866   1.783   0.000   2.649
 88        0.866   1.783   0.000   2.649
 89        0.875   1.759   0.000   2.634
 90        0.875   1.759   0.000   2.634
 91        0.876   1.760   0.000   2.635
 92        0.876   1.761   0.000   2.637
 93        0.875   1.759   0.000   2.634
 94        0.875   1.757   0.000   2.632
 95        0.876   1.761   0.000   2.636
 96        0.876   1.761   0.000   2.637
 97        0.875   1.758   0.000   2.633
 98        0.875   1.759   0.000   2.634
 99        0.875   1.759   0.000   2.634
100        0.875   1.758   0.000   2.633
101        0.878   1.763   0.000   2.641
102        0.875   1.760   0.000   2.636
103        0.875   1.758   0.000   2.633
104        0.875   1.759   0.000   2.634
105        0.875   1.759   0.000   2.634
106        0.877   1.761   0.000   2.638
107        0.877   1.761   0.000   2.638
108        0.874   1.758   0.000   2.633
109        0.876   1.760   0.000   2.636
110        0.876   1.760   0.000   2.636
111        0.874   1.760   0.000   2.634
112        0.877   1.761   0.000   2.638
113        0.841   1.805   0.000   2.646
114        1.576   3.542   0.000   5.118
115        1.576   3.542   0.000   5.118
116        1.575   3.542   0.000   5.117
117        1.576   3.542   0.000   5.118
118        1.576   3.542   0.000   5.117
119        1.576   3.541   0.000   5.117
120        1.576   3.544   0.000   5.119
121        1.576   3.543   0.000   5.119
122        1.576   3.542   0.000   5.118
123        1.576   3.542   0.000   5.117
124        1.576   3.543   0.000   5.119
125        1.576   3.543   0.000   5.118
126        1.577   3.543   0.000   5.120
127        1.577   3.545   0.000   5.121
128        1.576   3.542   0.000   5.118
129        1.576   3.542   0.000   5.118
130        1.576   3.542   0.000   5.118
131        1.576   3.543   0.000   5.118
132        1.576   3.539   0.000   5.115
133        1.580   3.547   0.000   5.127
134        1.577   3.543   0.000   5.120
135        1.577   3.543   0.000   5.120
136        1.576   3.540   0.000   5.117
137        1.579   3.548   0.000   5.128
138        1.576   3.542   0.000   5.118
139        1.576   3.543   0.000   5.119
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.541   0.000   5.117
143        1.576   3.542   0.000   5.117
144        1.576   3.543   0.000   5.119
145        1.576   3.544   0.000   5.119
146        1.576   3.542   0.000   5.117
147        1.576   3.542   0.000   5.118
148        1.576   3.543   0.000   5.119
149        1.576   3.542   0.000   5.118
150        1.579   3.548   0.000   5.127
151        1.576   3.539   0.000   5.116
152        1.576   3.542   0.000   5.118
153        1.576   3.542   0.000   5.118
154        1.576   3.542   0.000   5.118
155        1.576   3.543   0.000   5.118
156        1.577   3.544   0.000   5.120
157        1.577   3.543   0.000   5.120
158        1.579   3.547   0.000   5.126
159        1.576   3.538   0.000   5.115
160        1.577   3.545   0.000   5.122
161        1.577   3.544   0.000   5.120
162        1.605   3.167   0.000   4.773
------------------------------------------------
tot      163.506 308.401  99.869 571.776
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000  -0.019  -0.019
  2       -0.001  -0.000  -0.021  -0.022
  3       -0.001  -0.000  -0.017  -0.018
  4       -0.002  -0.000  -0.019  -0.021
  5       -0.000  -0.000  -0.019  -0.019
  6        0.000   0.000  -0.016  -0.015
  7       -0.001  -0.000  -0.007  -0.008
  8       -0.001  -0.000  -0.007  -0.008
  9        0.006  -0.000   0.865   0.870
 10        0.005  -0.000   0.825   0.830
 11        0.001  -0.002  -0.210  -0.211
 12       -0.002  -0.031  -1.751  -1.784
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19       -0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.002  -0.001   0.000  -0.003
 38        0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.001   0.000  -0.001
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.001
 45       -0.000  -0.001   0.000  -0.001
 46       -0.000  -0.001   0.000  -0.001
 47        0.000   0.001   0.000   0.001
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 51        0.000   0.001   0.000   0.001
 52        0.000   0.001   0.000   0.001
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.002
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.001   0.000  -0.001
 58       -0.000  -0.001   0.000  -0.001
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61       -0.000  -0.002   0.000  -0.002
 62       -0.000  -0.002   0.000  -0.002
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.001   0.000  -0.001
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.001
 74        0.000   0.000   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.001  -0.003   0.000  -0.004
 78       -0.001  -0.003   0.000  -0.004
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.001   0.000  -0.001
 82       -0.000  -0.000   0.000  -0.000
 83       -0.001  -0.004   0.000  -0.005
 84       -0.001  -0.004   0.000  -0.005
 85       -0.001  -0.003   0.000  -0.004
 86       -0.001  -0.003   0.000  -0.004
 87       -0.001  -0.004   0.000  -0.005
 88       -0.001  -0.004   0.000  -0.005
 89        0.000   0.001   0.000   0.001
 90        0.000   0.001   0.000   0.001
 91        0.000  -0.000   0.000   0.000
 92        0.000  -0.000   0.000   0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000   0.000   0.000   0.001
 96        0.000   0.000   0.000   0.001
 97        0.000  -0.000   0.000  -0.000
 98        0.000  -0.000   0.000  -0.000
 99       -0.000  -0.001   0.000  -0.001
100       -0.000  -0.001   0.000  -0.001
101        0.000   0.000   0.000   0.001
102        0.000  -0.000   0.000  -0.000
103        0.000   0.001   0.000   0.001
104        0.000   0.001   0.000   0.001
105       -0.000  -0.000   0.000  -0.000
106        0.000   0.001   0.000   0.001
107        0.000   0.000   0.000   0.001
108       -0.000  -0.000   0.000  -0.000
109        0.000  -0.000   0.000  -0.000
110        0.000  -0.000   0.000  -0.000
111       -0.001  -0.001   0.000  -0.002
112       -0.000  -0.000   0.000  -0.001
113       -0.001  -0.008   0.000  -0.009
114        0.001   0.019   0.000   0.020
115        0.001   0.018   0.000   0.019
116       -0.001  -0.019   0.000  -0.020
117       -0.001  -0.018   0.000  -0.019
118        0.001   0.019   0.000   0.020
119        0.001   0.019   0.000   0.020
120       -0.001  -0.018   0.000  -0.019
121       -0.001  -0.019   0.000  -0.020
122       -0.001  -0.019   0.000  -0.020
123       -0.001  -0.019   0.000  -0.020
124       -0.001  -0.019   0.000  -0.020
125       -0.001  -0.019   0.000  -0.020
126        0.003   0.025   0.000   0.028
127        0.003   0.027   0.000   0.030
128        0.001   0.019   0.000   0.020
129        0.001   0.019   0.000   0.020
130        0.001   0.019   0.000   0.020
131        0.001   0.019   0.000   0.020
132       -0.000  -0.002   0.000  -0.002
133       -0.007  -0.088   0.000  -0.096
134        0.003   0.025   0.000   0.028
135        0.004   0.026   0.000   0.030
136       -0.000  -0.001   0.000  -0.002
137       -0.007  -0.088   0.000  -0.096
138       -0.001  -0.019   0.000  -0.020
139       -0.001  -0.019   0.000  -0.019
140        0.001   0.019   0.000   0.020
141        0.001   0.019   0.000   0.020
142        0.001   0.019   0.000   0.020
143        0.001   0.019   0.000   0.020
144       -0.001  -0.019   0.000  -0.020
145       -0.001  -0.018   0.000  -0.019
146        0.001   0.019   0.000   0.020
147        0.001   0.019   0.000   0.020
148        0.001   0.018   0.000   0.019
149        0.001   0.019   0.000   0.020
150       -0.008  -0.089   0.000  -0.096
151       -0.000  -0.001   0.000  -0.002
152       -0.001  -0.019   0.000  -0.020
153       -0.001  -0.019   0.000  -0.020
154       -0.001  -0.019   0.000  -0.020
155       -0.001  -0.019   0.000  -0.020
156        0.004   0.026   0.000   0.030
157        0.003   0.025   0.000   0.028
158       -0.007  -0.087   0.000  -0.095
159       -0.000  -0.002   0.000  -0.002
160        0.003   0.027   0.000   0.031
161        0.003   0.024   0.000   0.028
162       -0.013  -1.075   0.000  -1.087
------------------------------------------------
tot       -0.020  -1.298  -0.396  -1.713
 
    FORLOC:  cpu time    0.2460: real time    0.2460
    FORNL :  cpu time    8.1557: real time    8.1830
    STRESS:  cpu time   10.2313: real time   10.2363
    FORCOR:  cpu time    0.9838: real time    0.9848
    OFIELD:  cpu time    0.0026: real time    0.0027

 ---------------------------------------------------------------------------------------------

         DFTD3 V3.0 Rev 1        
 IVDW         = 12
 DF pbe       
 parameters
 VDW_S6       =    1.0000
 VDW_S8       =    0.7875
 VDW_A1       =    0.4289
 VDW_A2       =    4.4407
 k1-k3        =   16.0000    1.3333   -4.0000
 VDW_RADIUS   =   50.2022 A
 VDW_CNRADIUS =   21.1671 A
 Edisp (eV)   -9.58743

 E6    (eV) :    -6.6213
 E8    (eV) :    -2.9661
 % E8        : 30.94
    FORVDW:  cpu time    1.3662: real time    1.4455

  FORCE on cell =-STRESS in cart. coord.  units (eV):
  Direction    XX          YY          ZZ          XY          YZ          ZX
  --------------------------------------------------------------------------------------
  Alpha Z   540.26601   540.26601   540.26601
  Ewald   11037.15220 10502.84696  9919.24449   678.02624    32.78063   -23.72258
  Hartree 24669.69884 24174.70621 23540.26912   579.22889   -28.60258  -139.78372
  E(xc)   -3305.82633 -3305.88457 -3305.49827     0.39661     0.27014     0.49918
  Local  -45947.31944-44907.34991-43693.83112 -1238.06237     2.16323   177.46375
  n-local -1590.52457 -1591.48248 -1589.30067    -0.41153     0.12352     0.70950
  augment  2423.60979  2416.39514  2419.06757   -12.58249    -4.97429    -9.28661
  Kinetic 12176.52198 12173.12469 12172.49543    -5.89893    -2.34603    -5.32167
  Fock        0.00000     0.00000     0.00000     0.00000     0.00000     0.00000
  vdW        -5.72642    -5.68550    -5.59855    -0.04236    -0.02785    -0.03548
  -------------------------------------------------------------------------------------
  Total      -2.14794    -3.06346    -2.88601     0.65407    -0.61323     0.52237
  in kB      -0.76431    -1.09008    -1.02694     0.23274    -0.21821     0.18588
  external pressure =       -0.96 kB  Pullay stress =        0.00 kB


 VOLUME and BASIS-vectors are now :
 -----------------------------------------------------------------------------
  energy-cutoff  :      520.00
  volume of cell :     4502.61
      direct lattice vectors                 reciprocal lattice vectors
    18.540100000  0.000000000  0.000000000     0.053937142 -0.031186077 -0.022046007
     9.280192602 16.050337482  0.000000000     0.000000000  0.062303986 -0.022045807
     9.280220615  5.353997339 15.131012056     0.000000000  0.000000000  0.066089433

  length of vectors
    18.540100000 18.540100000 18.540100000     0.066089433  0.066089366  0.066089433


 FORCES acting on ions:
    Electron-Ion                     Ewald-Force                    Non-Local-Force
 -----------------------------------------------------------------------------------------------
   0.756E+03 -.229E+01 -.831E+01   -.755E+03 0.228E+01 0.830E+01   -.110E+01 0.112E-01 0.168E-01
   -.737E+03 0.478E+01 -.732E+01   0.736E+03 -.478E+01 0.730E+01   0.107E+01 0.168E-02 0.212E-01
   -.771E+01 0.379E+03 -.604E+03   0.770E+01 -.378E+03 0.603E+03   0.111E-01 -.596E+00 0.883E+00
   -.318E+01 -.456E+03 0.624E+03   0.317E+01 0.456E+03 -.623E+03   0.939E-02 0.645E+00 -.888E+00
   0.325E+03 -.195E+03 -.602E+03   -.325E+03 0.195E+03 0.601E+03   -.516E+00 0.311E+00 0.899E+00
   -.400E+03 0.224E+03 0.622E+03   0.400E+03 -.224E+03 -.621E+03   0.573E+00 -.318E+00 -.894E+00
   0.373E+03 -.646E+03 -.283E+01   -.372E+03 0.645E+03 0.282E+01   -.562E+00 0.977E+00 0.552E-02
   -.379E+03 0.643E+03 -.382E+01   0.379E+03 -.642E+03 0.382E+01   0.574E+00 -.970E+00 0.625E-02
   0.376E+03 0.647E+03 -.894E+01   -.375E+03 -.645E+03 0.892E+01   -.105E+01 -.182E+01 0.260E-01
   -.363E+03 -.630E+03 -.698E+01   0.362E+03 0.629E+03 0.697E+01   0.101E+01 0.175E+01 0.124E-01
   0.361E+03 0.205E+03 0.568E+03   -.361E+03 -.205E+03 -.568E+03   -.415E+00 -.248E+00 -.682E+00
   -.215E+03 -.122E+03 -.430E+03   0.217E+03 0.123E+03 0.433E+03   -.174E+01 -.103E+01 -.314E+01
   0.733E+02 -.320E+02 -.348E+02   -.785E+02 0.329E+02 0.376E+02   0.525E+01 -.841E+00 -.284E+01
   -.748E+02 0.332E+02 0.352E+02   0.800E+02 -.341E+02 -.382E+02   -.518E+01 0.890E+00 0.295E+01
   -.732E+02 -.412E+02 -.200E+02   0.784E+02 0.442E+02 0.199E+02   -.523E+01 -.301E+01 0.165E+00
   0.741E+02 0.418E+02 0.193E+02   -.794E+02 -.448E+02 -.192E+02   0.523E+01 0.300E+01 -.132E+00
   -.925E+01 -.521E+01 0.869E+02   0.111E+02 0.628E+01 -.926E+02   -.184E+01 -.107E+01 0.564E+01
   0.308E+01 0.157E+01 -.830E+02   -.499E+01 -.267E+01 0.886E+02   0.191E+01 0.110E+01 -.561E+01
   0.859E+01 0.793E+02 -.354E+02   -.105E+02 -.843E+02 0.382E+02   0.190E+01 0.496E+01 -.285E+01
   -.816E+01 -.812E+02 0.358E+02   0.998E+01 0.862E+02 -.388E+02   -.181E+01 -.493E+01 0.296E+01
   0.633E+02 -.468E+02 -.344E+02   -.666E+02 0.508E+02 0.373E+02   0.336E+01 -.409E+01 -.289E+01
   -.665E+02 0.472E+02 0.349E+02   0.698E+02 -.513E+02 -.377E+02   -.338E+01 0.408E+01 0.288E+01
   0.740E+02 -.424E+02 -.194E+02   -.792E+02 0.454E+02 0.193E+02   0.522E+01 -.301E+01 0.150E+00
   -.737E+02 0.422E+02 0.184E+02   0.789E+02 -.453E+02 -.182E+02   -.521E+01 0.301E+01 -.158E+00
   -.622E+02 -.404E+02 -.355E+02   0.656E+02 0.445E+02 0.384E+02   -.340E+01 -.409E+01 -.291E+01
   0.667E+02 0.490E+02 0.356E+02   -.701E+02 -.531E+02 -.385E+02   0.335E+01 0.410E+01 0.286E+01
   -.890E+01 0.782E+02 -.344E+02   0.108E+02 -.832E+02 0.373E+02   -.185E+01 0.496E+01 -.289E+01
   0.766E+01 -.811E+02 0.348E+02   -.950E+01 0.861E+02 -.376E+02   0.183E+01 -.496E+01 0.288E+01
   -.137E+01 0.116E+02 0.882E+02   0.140E+01 -.137E+02 -.938E+02   -.281E-01 0.216E+01 0.561E+01
   -.462E+01 0.217E+00 -.783E+02   0.464E+01 0.193E+01 0.840E+02   -.167E-01 -.216E+01 -.566E+01
   -.666E+02 -.333E+02 -.348E+02   0.718E+02 0.342E+02 0.377E+02   -.525E+01 -.897E+00 -.289E+01
   0.762E+02 0.329E+02 0.349E+02   -.814E+02 -.337E+02 -.378E+02   0.523E+01 0.848E+00 0.285E+01
   -.535E+00 0.850E+02 -.197E+02   0.544E+00 -.911E+02 0.195E+02   -.828E-02 0.603E+01 0.141E+00
   0.600E+00 -.847E+02 0.186E+02   -.604E+00 0.907E+02 -.185E+02   0.203E-02 -.603E+01 -.149E+00
   0.966E+01 -.702E+01 0.884E+02   -.115E+02 0.813E+01 -.940E+02   0.186E+01 -.111E+01 0.560E+01
   -.301E+01 -.374E+01 -.788E+02   0.490E+01 0.267E+01 0.845E+02   -.189E+01 0.107E+01 -.565E+01
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 -----------------------------------------------------------------------------------------------
   0.140E+02 0.810E+01 0.277E+02   0.165E-11 0.455E-12 0.216E-11   -.140E+02 -.810E+01 -.277E+02
 
 
 POSITION                                       TOTAL-FORCE (eV/Angst)
 -----------------------------------------------------------------------------------
     26.61569     10.70502      7.56422        -0.001534      0.000228      0.001910
     10.44097     10.69265      7.55491        -0.001341     -0.000873      0.001383
     18.53666     15.36555      0.95213         0.000441      0.001102     -0.001107
     18.53686      6.03453     14.15160        -0.000023     -0.000624      0.000376
     22.57564      8.35508      0.95111         0.000541     -0.000918     -0.001870
     14.50564     13.02755     14.15458        -0.000096      0.000948      0.000724
     22.57951      3.69552      7.56567        -0.001832     -0.001024     -0.002068
     14.50927     17.70089      7.56579        -0.000672     -0.000547     -0.001182
     22.60000     17.70968      7.56497        -0.002048     -0.001852      0.001624
     14.47089      3.65750      7.55523        -0.001354     -0.001189      0.001472
     22.68365     13.08914     14.32245        -0.002713     -0.000075     -0.002061
     14.66151      8.45432      1.26604         0.002721      0.002615      0.002154
     25.61358      9.73887      3.53374         0.000584     -0.003258      0.001433
     29.97137     11.64464     11.54828        -0.000934      0.003910     -0.000438
     11.40584      6.60136      8.00192         0.001723      0.000406     -0.001678
     25.67922     14.79709      7.11028        -0.001798     -0.000242      0.001563
      6.52231      3.76629      0.02215         0.004561      0.000683      0.004179
     30.53699     17.61516     15.09604        -0.006307     -0.003639     -0.001410
     11.97422      1.25170      3.51261        -0.001795     -0.000929      0.002770
     25.07986     20.11505     11.56913         0.001999     -0.002159      0.001103
      4.37546      5.01508      3.54595         0.002197      0.002528      0.001520
     32.71417     16.38230     11.58438        -0.003544     -0.003074     -0.001918
      7.09414      6.60222      8.00512         0.002590     -0.001279     -0.003564
     29.99055     14.79207      7.12437        -0.002898      0.001344      0.003265
     14.15166      4.96892      3.53709         0.001640      0.002046      0.001832
     22.93922     16.37430     11.60930        -0.001578     -0.002317     -0.000302
      6.52960      1.28027      3.54481         0.004645      0.002581      0.001753
     30.56139     20.11692     11.58380        -0.005752     -0.005255      0.000735
      9.25927      8.49349      0.03031         0.001750     -0.002869      0.001638
     27.84973     12.89102     15.08871        -0.001416      0.002324     -0.000366
     11.38464      9.76355      3.55654         0.000590     -0.003717      0.000570
     25.65843     11.66090     11.58784        -0.000629      0.003609      0.000570
      9.25147      2.86989      8.01048         0.000463     -0.000946     -0.001352
     27.83592     18.52682      7.11911        -0.001150      0.001231      0.001324
     11.98569      3.76964      0.01069        -0.001146      0.001355      0.006500
     25.10919     17.65036     15.10691         0.001791     -0.003573     -0.000937
     17.36924      9.97693      2.01093         0.021664      0.012581     -0.002597
     18.12061     10.29335      0.41977         0.003392      0.004336     -0.010173
     19.15273      9.97141      1.84676         0.017977      0.010153     -0.017474
     18.24582     11.51342      1.72454         0.016569      0.011975     -0.015194
      9.23390     10.22782      5.12493        -0.005652     -0.001730      0.006580
     27.80499     11.17510      9.99497         0.001473      0.001358     -0.004282
      9.25359      8.24595      7.92710        -0.003588      0.009344     -0.002604
     27.82241     13.15094      7.19204         0.000744     -0.010284      0.004096
      7.53837      1.46136      1.02861         0.002475      0.008053     -0.004391
     29.53648     19.93160     14.08824        -0.003417      0.001011     -0.009748
     10.97042      1.45890      1.01442        -0.005785     -0.000337     -0.009742
     26.10546     19.94664     14.08057         0.005636      0.010396     -0.004505
      5.03534      5.79708      1.03024         0.005209     -0.000292     -0.000475
     32.04131     15.59018     14.08812        -0.004429     -0.001133     -0.004122
      6.75326      3.90862      7.93143        -0.009132     -0.002219     -0.004055
     30.33427     17.48700      7.20146         0.007161      0.001544      0.002228
     13.47629      2.87497      5.09889        -0.005079     -0.004523      0.000513
     23.59069     18.47311     10.02191         0.000190     -0.003351      0.002488
      5.04139      2.91087      5.12560         0.003922      0.002776     -0.005842
     32.05051     18.48733     10.00564        -0.006997     -0.002197      0.003134
      6.75110      8.76868      1.02717        -0.006660     -0.003443      0.000326
     30.33677     12.61221     14.06929         0.008825      0.002390     -0.002333
     11.77684      8.80381      1.09717        -0.005563     -0.000006      0.008975
     25.36437     12.63058     14.14567         0.008800      0.002825     -0.000608
     11.74923      3.91028      7.93262        -0.002144     -0.002334     -0.003036
     25.33349     17.47906      7.18725        -0.003968     -0.003439      0.004487
     13.51569      5.79039      1.08569         0.000279      0.000535      0.007238
     23.63357     15.63204     14.15610         0.002604      0.005081     -0.002702
      9.22893      9.82483      3.68829        -0.003985     -0.004017      0.003783
     27.81419     11.58076     11.43122         0.002934      0.003738     -0.002442
      9.25019      6.75716      8.02743        -0.001689      0.005277     -0.004453
     27.83378     14.63937      7.09404         0.000784     -0.005599      0.004090
      6.59899      2.40914      1.70242         0.007409     -0.004123      0.002472
     30.47889     18.98200     13.42134        -0.008904     -0.004243      0.006556
     11.91307      2.39862      1.68233        -0.010211     -0.013243      0.001113
     25.16636     18.99928     13.41868         0.009953      0.003814      0.012694
      5.38622      4.51000      1.70312         0.004162      0.000530      0.005218
     31.69114     16.88077     13.42150        -0.008296     -0.001567     -0.000338
      8.03900      4.65817      8.03067        -0.004489     -0.000479     -0.004288
     29.04758     16.73753      7.09973         0.003613     -0.000332      0.004117
     13.12793      3.07266      3.66474        -0.009337     -0.003977     -0.008429
     23.94613     18.28046     11.45531         0.006951     -0.002092      0.012058
      5.39039      3.11190      3.68585         0.005883      0.002084     -0.000982
     31.69970     18.28537     11.44391        -0.005566     -0.007111      0.001764
      8.03549      9.11355      1.70224        -0.003130     -0.003829      0.004051
     29.04791     12.27308     13.39961         0.001774      0.003816     -0.001601
     10.45597      9.12611      1.71719        -0.003652     -0.003217      0.003640
     26.62412     12.27917     13.42194         0.003947      0.003833     -0.001360
     10.46202      4.65827      8.03126        -0.009385      0.006562     -0.004386
     26.62434     16.73850      7.09044         0.009501     -0.005767      0.004045
     13.13470      4.48522      1.69818        -0.002477     -0.000688      0.002471
     23.96071     16.89965     13.44124         0.005104     -0.001129      0.007338
      8.02132      9.58589      3.02115         0.002245     -0.005230      0.001205
     29.03541     11.80614     12.07977        -0.000631      0.004213     -0.002106
     10.46343      6.05798      8.03030         0.000773     -0.001099     -0.004422
     26.62218     15.33947      7.08766        -0.001428      0.001881      0.003984
      6.19119      3.57436      1.04105         0.004803      0.006337     -0.003738
     30.87957     17.81291     14.08188        -0.005511     -0.002527     -0.006704
     12.31620      2.14807      2.99937         0.002506      0.009390      0.000410
     24.75272     19.22409     12.10141        -0.001048     -0.001388     -0.008442
      4.98261      4.27756      3.02440         0.005318      0.003562     -0.001812
     32.10388     17.11827     12.10434        -0.006453     -0.000502     -0.005939
      8.03663      6.05849      8.03114        -0.000730      0.000530     -0.004706
     29.04858     15.33676      7.09655         0.000490     -0.000225      0.004525
     13.54067      4.23686      3.01347        -0.000587      0.003462      0.000715
     23.54618     17.11667     12.12405         0.000065      0.001636     -0.008157
      6.19550      2.17554      3.02374         0.004340      0.004350      0.000190
     30.89187     19.21990     12.10423        -0.006066      0.000583     -0.009232
      9.25308      8.88399      1.04644        -0.001079     -0.005239     -0.000443
     27.84350     12.50539     14.07105         0.000956      0.003438     -0.001937
     10.44408      9.60013      3.03432         0.000548     -0.003900      0.003660
     26.60544     11.81513     12.10212        -0.001755      0.003212     -0.004418
      9.25069      3.95775      8.03476         0.001416      0.000303     -0.004055
     27.83589     17.43894      7.09303        -0.002346     -0.000158      0.003970
     12.32219      3.56716      1.02610        -0.000953      0.008266     -0.004887
     24.76855     17.83976     14.09089        -0.000170     -0.000172     -0.006865
     18.22355     10.44008      1.50147         0.014385      0.008651     -0.010796
     26.63611     10.37087      5.69761        -0.009717      0.002404      0.001004
     10.40328     11.02959      9.42291         0.005625     -0.003886     -0.000550
     26.67639     12.57798      7.25089         0.009506     -0.001184      0.006782
     10.39686      8.82337      7.86766        -0.013426      0.002683     -0.004689
     19.87189     14.28230      0.14376        -0.005911     -0.004302      0.006201
     17.19903      7.11357     14.97202         0.005388     -0.000620     -0.001398
     19.86790     16.49012      1.69212        -0.004078     -0.005116     -0.003229
     17.20629      4.91450     13.40085         0.005434      0.000654      0.009077
     22.88225      6.63886      1.70409        -0.000536      0.003415     -0.001732
     14.19475     14.75068     13.41091        -0.001101     -0.002715      0.002266
     24.21706      4.60235      7.87460        -0.002879      0.005511     -0.004481
     12.87073     16.79367      7.25855         0.000932     -0.007559      0.001751
     14.16483      3.79533      5.66339        -0.011553     -0.016792      0.000390
     22.90021     17.55459      9.45957         0.007732      0.008346      0.011101
     22.31962      3.49440      9.43821        -0.012164      0.000289     -0.004192
     14.77172     17.90375      5.69331         0.010122     -0.002912      0.000367
     20.98537      7.73682      0.12564         0.008891     -0.001113     -0.002668
     16.10402     13.64144     14.97193        -0.008954      0.000178      0.003837
     24.25507     12.47899     13.50808         0.001953      0.009886     -0.001340
     12.80495      9.01199      1.80726        -0.005662     -0.003599      0.014833
     16.11363      2.70606      7.24398         0.000462     -0.013231     -0.000243
     20.96278     18.68403      7.87607        -0.010102      0.013218      0.004428
     22.36534     11.38936     15.02845        -0.006809     -0.002645     -0.007537
     14.80919     10.14862      0.19982         0.012285      0.006758      0.015861
     26.65429      8.83119      7.87198        -0.010106     -0.000278      0.003656
     10.41913     12.56162      7.24684         0.005509     -0.001678     -0.000755
     26.66112     11.03689      9.43239         0.002057      0.005690     -0.003242
     10.37856     10.36365      5.68663        -0.006334     -0.005306      0.008506
     19.87574      4.90104     13.41031        -0.007863     -0.001276     -0.000779
     17.20169     16.49101      1.70270         0.007766     -0.003830      0.005974
     19.86772      7.11330     14.95949        -0.004974     -0.004527     -0.003537
     17.20721     14.29546      0.13655         0.004654      0.001049      0.011402
     22.88894      3.82822      5.69334        -0.002022     -0.001594     -0.001644
     14.20260     17.56968      9.43810         0.000271     -0.001708     -0.001498
     24.21393      8.94737      1.69912        -0.005261     -0.002192      0.004636
     12.87260     12.43380     13.39553         0.004221      0.003080     -0.003867
     14.20764      6.57526      1.80087        -0.008969     -0.002245     -0.005915
     22.94353     14.75375     13.51393         0.006075      0.000331      0.014115
     22.31122     10.05164      0.14297        -0.010580     -0.004054      0.002616
     14.76546     11.33125     14.97424         0.007895      0.004660     -0.003220
     20.98166      2.71563      7.25956         0.007294     -0.012161     -0.001213
     16.10649     18.68010      7.87360        -0.008822      0.010728     -0.001318
     24.26197     16.78216      7.24651         0.016921     -0.002014      0.007767
     12.82491      4.60156      7.87273        -0.013676     -0.003960     -0.007169
     16.20556      7.73032      0.19129         0.010385     -0.002564      0.002386
     21.05064     13.66186     15.03928         0.000887      0.002408      0.003406
     22.30906     17.87296      5.67137        -0.008607     -0.004771     -0.012008
     14.75562      3.47684      9.44722         0.001896     -0.000201      0.005202
     15.48323      8.93331      2.70775         0.003780     -0.004496     -0.002790
 -----------------------------------------------------------------------------------
    total drift:                                0.010841      0.005083     -0.029333


--------------------------------------------------------------------------------------------------------



  FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
  ---------------------------------------------------
  free  energy   TOTEN  =     -1168.44434885 eV

  energy  without entropy=    -1168.44183235  energy(sigma->0) =    -1168.44309060
 


--------------------------------------------------------------------------------------------------------


    POTLOK:  cpu time    0.9368: real time    0.9373


--------------------------------------------------------------------------------------------------------


 stress matrix after NEB project (eV)
     -2.14794      0.65407      0.52237
      0.65407     -3.06346     -0.61323
      0.52237     -0.61323     -2.88601
  FORCES: max atom, RMS     0.027048    0.009435
  FORCE total and by dimension    0.120094    0.021664
  Stress total and by dimension    4.947819    3.063455
 writing wavefunctions
     LOOP+:  cpu time  335.9453: real time  336.9535
    4ORBIT:  cpu time    0.0000: real time    0.0000
 


 total charge     
 
# of ion     s       p       d       tot
----------------------------------------
  1        0.426   0.514   8.350   9.291
  2        0.427   0.517   8.351   9.295
  3        0.428   0.517   8.351   9.296
  4        0.426   0.513   8.350   9.288
  5        0.427   0.516   8.351   9.294
  6        0.425   0.513   8.350   9.288
  7        0.425   0.511   8.350   9.286
  8        0.425   0.511   8.350   9.286
  9        0.411   0.482   8.304   9.198
 10        0.414   0.488   8.305   9.207
 11        0.455   0.548   8.338   9.341
 12        0.421   0.598   8.120   9.139
 13        0.636   0.049   0.000   0.685
 14        0.636   0.049   0.000   0.685
 15        0.636   0.049   0.000   0.685
 16        0.636   0.049   0.000   0.685
 17        0.636   0.049   0.000   0.684
 18        0.635   0.049   0.000   0.684
 19        0.636   0.049   0.000   0.685
 20        0.636   0.049   0.000   0.685
 21        0.636   0.049   0.000   0.684
 22        0.636   0.049   0.000   0.685
 23        0.636   0.049   0.000   0.684
 24        0.636   0.049   0.000   0.684
 25        0.635   0.049   0.000   0.684
 26        0.636   0.048   0.000   0.685
 27        0.636   0.049   0.000   0.684
 28        0.636   0.049   0.000   0.684
 29        0.636   0.048   0.000   0.684
 30        0.634   0.049   0.000   0.684
 31        0.635   0.049   0.000   0.684
 32        0.636   0.048   0.000   0.684
 33        0.636   0.049   0.000   0.685
 34        0.636   0.049   0.000   0.685
 35        0.636   0.048   0.000   0.684
 36        0.634   0.049   0.000   0.684
 37        0.633   0.045   0.000   0.679
 38        0.642   0.043   0.000   0.685
 39        0.640   0.043   0.000   0.684
 40        0.640   0.043   0.000   0.684
 41        0.862   1.700   0.000   2.562
 42        0.862   1.699   0.000   2.562
 43        0.862   1.700   0.000   2.562
 44        0.862   1.700   0.000   2.562
 45        0.862   1.699   0.000   2.561
 46        0.862   1.699   0.000   2.561
 47        0.863   1.701   0.000   2.564
 48        0.863   1.702   0.000   2.565
 49        0.862   1.699   0.000   2.561
 50        0.862   1.699   0.000   2.561
 51        0.862   1.700   0.000   2.563
 52        0.862   1.700   0.000   2.562
 53        0.863   1.706   0.000   2.570
 54        0.863   1.706   0.000   2.569
 55        0.862   1.699   0.000   2.561
 56        0.862   1.699   0.000   2.561
 57        0.862   1.700   0.000   2.562
 58        0.863   1.700   0.000   2.563
 59        0.865   1.707   0.000   2.572
 60        0.864   1.706   0.000   2.571
 61        0.863   1.704   0.000   2.567
 62        0.863   1.705   0.000   2.568
 63        0.865   1.709   0.000   2.574
 64        0.865   1.708   0.000   2.573
 65        0.865   1.782   0.000   2.647
 66        0.864   1.778   0.000   2.642
 67        0.865   1.780   0.000   2.645
 68        0.865   1.781   0.000   2.646
 69        0.864   1.777   0.000   2.642
 70        0.864   1.777   0.000   2.641
 71        0.865   1.782   0.000   2.647
 72        0.866   1.785   0.000   2.650
 73        0.864   1.778   0.000   2.642
 74        0.864   1.778   0.000   2.642
 75        0.865   1.781   0.000   2.646
 76        0.865   1.780   0.000   2.644
 77        0.866   1.785   0.000   2.651
 78        0.865   1.781   0.000   2.647
 79        0.864   1.777   0.000   2.641
 80        0.864   1.778   0.000   2.643
 81        0.864   1.779   0.000   2.643
 82        0.865   1.782   0.000   2.647
 83        0.866   1.780   0.000   2.646
 84        0.866   1.779   0.000   2.645
 85        0.865   1.780   0.000   2.645
 86        0.865   1.781   0.000   2.646
 87        0.866   1.783   0.000   2.649
 88        0.866   1.783   0.000   2.649
 89        0.875   1.759   0.000   2.634
 90        0.875   1.759   0.000   2.634
 91        0.876   1.760   0.000   2.635
 92        0.876   1.761   0.000   2.637
 93        0.875   1.759   0.000   2.634
 94        0.875   1.757   0.000   2.632
 95        0.876   1.761   0.000   2.636
 96        0.876   1.761   0.000   2.637
 97        0.875   1.758   0.000   2.633
 98        0.875   1.759   0.000   2.634
 99        0.875   1.759   0.000   2.634
100        0.875   1.758   0.000   2.633
101        0.878   1.763   0.000   2.641
102        0.875   1.760   0.000   2.636
103        0.875   1.758   0.000   2.633
104        0.875   1.759   0.000   2.634
105        0.875   1.759   0.000   2.634
106        0.877   1.761   0.000   2.638
107        0.877   1.761   0.000   2.638
108        0.874   1.758   0.000   2.633
109        0.876   1.760   0.000   2.636
110        0.876   1.760   0.000   2.636
111        0.874   1.760   0.000   2.634
112        0.877   1.761   0.000   2.638
113        0.841   1.805   0.000   2.646
114        1.576   3.542   0.000   5.118
115        1.576   3.542   0.000   5.118
116        1.575   3.542   0.000   5.117
117        1.576   3.542   0.000   5.118
118        1.576   3.542   0.000   5.117
119        1.576   3.541   0.000   5.117
120        1.576   3.544   0.000   5.119
121        1.576   3.543   0.000   5.119
122        1.576   3.542   0.000   5.118
123        1.576   3.542   0.000   5.117
124        1.576   3.543   0.000   5.119
125        1.576   3.543   0.000   5.118
126        1.577   3.543   0.000   5.120
127        1.577   3.545   0.000   5.121
128        1.576   3.542   0.000   5.118
129        1.576   3.542   0.000   5.118
130        1.576   3.542   0.000   5.118
131        1.576   3.543   0.000   5.118
132        1.576   3.539   0.000   5.115
133        1.580   3.547   0.000   5.127
134        1.577   3.543   0.000   5.120
135        1.577   3.543   0.000   5.120
136        1.576   3.540   0.000   5.117
137        1.579   3.548   0.000   5.128
138        1.576   3.542   0.000   5.118
139        1.576   3.543   0.000   5.119
140        1.576   3.542   0.000   5.118
141        1.576   3.542   0.000   5.118
142        1.576   3.541   0.000   5.117
143        1.576   3.542   0.000   5.117
144        1.576   3.543   0.000   5.119
145        1.576   3.544   0.000   5.119
146        1.576   3.542   0.000   5.117
147        1.576   3.542   0.000   5.118
148        1.576   3.543   0.000   5.119
149        1.576   3.542   0.000   5.118
150        1.579   3.548   0.000   5.127
151        1.576   3.539   0.000   5.116
152        1.576   3.542   0.000   5.118
153        1.576   3.542   0.000   5.118
154        1.576   3.542   0.000   5.118
155        1.576   3.543   0.000   5.118
156        1.577   3.544   0.000   5.120
157        1.577   3.543   0.000   5.120
158        1.579   3.547   0.000   5.126
159        1.576   3.538   0.000   5.115
160        1.577   3.545   0.000   5.122
161        1.577   3.544   0.000   5.120
162        1.605   3.167   0.000   4.773
------------------------------------------------
tot      163.506 308.401  99.869 571.776
 


 magnetization (x)
 
# of ion     s       p       d       tot
----------------------------------------
  1       -0.000   0.000  -0.019  -0.019
  2       -0.001  -0.000  -0.021  -0.022
  3       -0.001  -0.000  -0.017  -0.018
  4       -0.002  -0.000  -0.019  -0.021
  5       -0.000  -0.000  -0.019  -0.019
  6        0.000   0.000  -0.016  -0.015
  7       -0.001  -0.000  -0.007  -0.008
  8       -0.001  -0.000  -0.007  -0.008
  9        0.006  -0.000   0.865   0.870
 10        0.005  -0.000   0.825   0.830
 11        0.001  -0.002  -0.210  -0.211
 12       -0.002  -0.031  -1.751  -1.784
 13        0.000   0.000   0.000   0.000
 14        0.000   0.000   0.000   0.000
 15        0.000   0.000   0.000   0.000
 16        0.000   0.000   0.000   0.000
 17       -0.000  -0.000   0.000  -0.000
 18       -0.000  -0.000   0.000  -0.000
 19       -0.000   0.000   0.000   0.000
 20        0.000   0.000   0.000   0.000
 21       -0.000   0.000   0.000  -0.000
 22       -0.000  -0.000   0.000  -0.000
 23       -0.000  -0.000   0.000  -0.000
 24       -0.000  -0.000   0.000  -0.000
 25        0.000  -0.000   0.000   0.000
 26       -0.000   0.000   0.000  -0.000
 27        0.000   0.000   0.000   0.000
 28        0.000   0.000   0.000   0.000
 29       -0.000   0.000   0.000  -0.000
 30        0.000  -0.000   0.000  -0.000
 31        0.000  -0.000   0.000  -0.000
 32       -0.000   0.000   0.000  -0.000
 33        0.000   0.000   0.000   0.000
 34        0.000   0.000   0.000   0.000
 35       -0.000  -0.000   0.000  -0.000
 36       -0.000  -0.000   0.000  -0.000
 37       -0.002  -0.001   0.000  -0.003
 38        0.000  -0.000   0.000  -0.000
 39       -0.000  -0.000   0.000  -0.000
 40       -0.000  -0.000   0.000  -0.000
 41       -0.000  -0.001   0.000  -0.001
 42       -0.000  -0.001   0.000  -0.001
 43        0.000   0.001   0.000   0.001
 44        0.000   0.001   0.000   0.001
 45       -0.000  -0.001   0.000  -0.001
 46       -0.000  -0.001   0.000  -0.001
 47        0.000   0.001   0.000   0.001
 48        0.000   0.001   0.000   0.001
 49        0.000   0.001   0.000   0.001
 50        0.000   0.001   0.000   0.001
 51        0.000   0.001   0.000   0.001
 52        0.000   0.001   0.000   0.001
 53       -0.000  -0.002   0.000  -0.002
 54       -0.000  -0.002   0.000  -0.002
 55       -0.000  -0.001   0.000  -0.001
 56       -0.000  -0.001   0.000  -0.001
 57       -0.000  -0.001   0.000  -0.001
 58       -0.000  -0.001   0.000  -0.001
 59        0.000   0.001   0.000   0.001
 60        0.000   0.001   0.000   0.001
 61       -0.000  -0.002   0.000  -0.002
 62       -0.000  -0.002   0.000  -0.002
 63        0.000   0.001   0.000   0.001
 64        0.000   0.001   0.000   0.001
 65       -0.000  -0.000   0.000  -0.000
 66       -0.000  -0.001   0.000  -0.001
 67        0.000   0.000   0.000   0.000
 68        0.000   0.000   0.000   0.000
 69       -0.000  -0.000   0.000  -0.000
 70       -0.000  -0.000   0.000  -0.000
 71       -0.000  -0.000   0.000  -0.000
 72        0.000   0.000   0.000   0.000
 73        0.000   0.000   0.000   0.001
 74        0.000   0.000   0.000   0.001
 75        0.000   0.000   0.000   0.000
 76        0.000   0.000   0.000   0.000
 77       -0.001  -0.003   0.000  -0.004
 78       -0.001  -0.003   0.000  -0.004
 79       -0.000  -0.000   0.000  -0.000
 80       -0.000  -0.000   0.000  -0.000
 81       -0.000  -0.001   0.000  -0.001
 82       -0.000  -0.000   0.000  -0.000
 83       -0.001  -0.004   0.000  -0.005
 84       -0.001  -0.004   0.000  -0.005
 85       -0.001  -0.003   0.000  -0.004
 86       -0.001  -0.003   0.000  -0.004
 87       -0.001  -0.004   0.000  -0.005
 88       -0.001  -0.004   0.000  -0.005
 89        0.000   0.001   0.000   0.001
 90        0.000   0.001   0.000   0.001
 91        0.000  -0.000   0.000   0.000
 92        0.000  -0.000   0.000   0.000
 93       -0.000  -0.000   0.000  -0.000
 94       -0.000  -0.000   0.000  -0.000
 95        0.000   0.000   0.000   0.001
 96        0.000   0.000   0.000   0.001
 97        0.000  -0.000   0.000  -0.000
 98        0.000  -0.000   0.000  -0.000
 99       -0.000  -0.001   0.000  -0.001
100       -0.000  -0.001   0.000  -0.001
101        0.000   0.000   0.000   0.001
102        0.000  -0.000   0.000  -0.000
103        0.000   0.001   0.000   0.001
104        0.000   0.001   0.000   0.001
105       -0.000  -0.000   0.000  -0.000
106        0.000   0.001   0.000   0.001
107        0.000   0.000   0.000   0.001
108       -0.000  -0.000   0.000  -0.000
109        0.000  -0.000   0.000  -0.000
110        0.000  -0.000   0.000  -0.000
111       -0.001  -0.001   0.000  -0.002
112       -0.000  -0.000   0.000  -0.001
113       -0.001  -0.008   0.000  -0.009
114        0.001   0.019   0.000   0.020
115        0.001   0.018   0.000   0.019
116       -0.001  -0.019   0.000  -0.020
117       -0.001  -0.018   0.000  -0.019
118        0.001   0.019   0.000   0.020
119        0.001   0.019   0.000   0.020
120       -0.001  -0.018   0.000  -0.019
121       -0.001  -0.019   0.000  -0.020
122       -0.001  -0.019   0.000  -0.020
123       -0.001  -0.019   0.000  -0.020
124       -0.001  -0.019   0.000  -0.020
125       -0.001  -0.019   0.000  -0.020
126        0.003   0.025   0.000   0.028
127        0.003   0.027   0.000   0.030
128        0.001   0.019   0.000   0.020
129        0.001   0.019   0.000   0.020
130        0.001   0.019   0.000   0.020
131        0.001   0.019   0.000   0.020
132       -0.000  -0.002   0.000  -0.002
133       -0.007  -0.088   0.000  -0.096
134        0.003   0.025   0.000   0.028
135        0.004   0.026   0.000   0.030
136       -0.000  -0.001   0.000  -0.002
137       -0.007  -0.088   0.000  -0.096
138       -0.001  -0.019   0.000  -0.020
139       -0.001  -0.019   0.000  -0.019
140        0.001   0.019   0.000   0.020
141        0.001   0.019   0.000   0.020
142        0.001   0.019   0.000   0.020
143        0.001   0.019   0.000   0.020
144       -0.001  -0.019   0.000  -0.020
145       -0.001  -0.018   0.000  -0.019
146        0.001   0.019   0.000   0.020
147        0.001   0.019   0.000   0.020
148        0.001   0.018   0.000   0.019
149        0.001   0.019   0.000   0.020
150       -0.008  -0.089   0.000  -0.096
151       -0.000  -0.001   0.000  -0.002
152       -0.001  -0.019   0.000  -0.020
153       -0.001  -0.019   0.000  -0.020
154       -0.001  -0.019   0.000  -0.020
155       -0.001  -0.019   0.000  -0.020
156        0.004   0.026   0.000   0.030
157        0.003   0.025   0.000   0.028
158       -0.007  -0.087   0.000  -0.095
159       -0.000  -0.002   0.000  -0.002
160        0.003   0.027   0.000   0.031
161        0.003   0.024   0.000   0.028
162       -0.013  -1.075   0.000  -1.087
------------------------------------------------
tot       -0.020  -1.298  -0.396  -1.713
 

 total amount of memory used by VASP on root node   148151. kBytes
========================================================================

   base      :      30000. kBytes
   nonl-proj :      16023. kBytes
   fftplans  :      15419. kBytes
   grid      :      49154. kBytes
   one-center:        217. kBytes
   wavefun   :      37338. kBytes
 
  
  
 General timing and accounting informations for this job:
 ========================================================
  
                  Total CPU time used (sec):      443.646
                            User time (sec):      440.220
                          System time (sec):        3.426
                         Elapsed time (sec):      446.667
  
                   Maximum memory used (kb):      417052.
                   Average memory used (kb):           0.
  
                          Minor page faults:       393411
                          Major page faults:           11
                 Voluntary context switches:        12940
